Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2− (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)
The subject of this article, the application of density functional theory (DFT) to molecular systems containing actinide elements, is discussed in two parts. In the first part, a survey is given of DFT applications on actinide‐containing molecules. Various methodological developments are reviewed, i...
Saved in:
| Published in | Journal of computational chemistry Vol. 20; no. 1; pp. 70 - 90 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
New York
John Wiley & Sons, Inc
15.01.1999
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 0192-8651 1096-987X |
| DOI | 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F |
Cover
Loading…
| Abstract | The subject of this article, the application of density functional theory (DFT) to molecular systems containing actinide elements, is discussed in two parts. In the first part, a survey is given of DFT applications on actinide‐containing molecules. Various methodological developments are reviewed, including, among others, new relativistic effective core potentials (ECP), and newly developed stable relativistic DFT methods. Actual DFT calculations of actinide molecular systems are discussed, covering the time from about 1991 to the present. In the second part, two different DFT‐based relativistic methods are applied to some actinide molecules. These are ECPs and the quasirelativistic (QR) method. Systems studied include actinide hexafluorides AnF6 (An=U, Np, Pu) and uranyl (VI) anions [UO2X4]2− (X=OH, F, Cl). Calculated geometries and vibrational frequencies are discussed and compared with experiment. The two relativistic methods have been combined with the BLYP and B3LYP density functionals. The ECP‐B3LYP and QR‐BLYP approaches gave the best bond lengths and frequencies. The existence of stable structures with a bent uranyl bond (“cis‐uranyl”) is predicted for all three [UO2X4]2− ions. ECP‐B3LYP predicts the following order for the stability of the “cis” conformers of [UO2X4]2− (relative to the respective global energy minimum): OH>F>Cl with the “cis”‐[UO2Cl4]2− being least stable. The article concludes with a discussion of future directions for the application of DFT to the f‐block chemistry. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 70–90, 1999 |
|---|---|
| AbstractList | The subject of this article, the application of density functional theory (DFT) to molecular systems containing actinide elements, is discussed in two parts. In the first part, a survey is given of DFT applications on actinide‐containing molecules. Various methodological developments are reviewed, including, among others, new relativistic effective core potentials (ECP), and newly developed stable relativistic DFT methods. Actual DFT calculations of actinide molecular systems are discussed, covering the time from about 1991 to the present. In the second part, two different DFT‐based relativistic methods are applied to some actinide molecules. These are ECPs and the quasirelativistic (QR) method. Systems studied include actinide hexafluorides AnF6 (An=U, Np, Pu) and uranyl (VI) anions [UO2X4]2− (X=OH, F, Cl). Calculated geometries and vibrational frequencies are discussed and compared with experiment. The two relativistic methods have been combined with the BLYP and B3LYP density functionals. The ECP‐B3LYP and QR‐BLYP approaches gave the best bond lengths and frequencies. The existence of stable structures with a bent uranyl bond (“cis‐uranyl”) is predicted for all three [UO2X4]2− ions. ECP‐B3LYP predicts the following order for the stability of the “cis” conformers of [UO2X4]2− (relative to the respective global energy minimum): OH>F>Cl with the “cis”‐[UO2Cl4]2− being least stable. The article concludes with a discussion of future directions for the application of DFT to the f‐block chemistry. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 70–90, 1999 |
| Author | Hay, P. Jeffrey Schreckenbach, Georg Martin, Richard L. |
| Author_xml | – sequence: 1 givenname: Georg surname: Schreckenbach fullname: Schreckenbach, Georg organization: Theoretical Division (MS B268) and Seaborg Institute for Transactinium Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 – sequence: 2 givenname: P. Jeffrey surname: Hay fullname: Hay, P. Jeffrey organization: Theoretical Division (MS B268) and Seaborg Institute for Transactinium Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 – sequence: 3 givenname: Richard L. surname: Martin fullname: Martin, Richard L. organization: Theoretical Division (MS B268) and Seaborg Institute for Transactinium Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 |
| BookMark | eNqF0NGK00AUgOEgK9hV32EuW2jqmckkk1QrdLNmt1I2C2u1IHIYJzMSzU5CJlH7Bl4LvqBPYlO1Xih4NRzmnO_iP_VObG215y0ozCgAezS-WaWrCYUk8pNYbMc0SRKgNJwwmNMnAubz5ercf56mydNgBrM0f8z87I43Ol6ceCOgCfPjKKT3vFPn3gNAEEZ85H0719aV3Y6Y3qqurK2siJKV6is5TI7Ulsj9hy0LTVR929S9Ldyc3PTtR70jtSGtVtp2pGnrd612jkhbENk0VakOAulq8nqTsy1_w75_-UrG20U2JWk1Jfnl5LC8tFlExku72EzJVTMl1_3kgXfXyMrph7_e-94me_YivfTX-cUqXa59xUSS-FxRARwCalQsioBSFitIwIB5Sw3XETeq0LzgJuQs1IIVmjIayNCYGOIIiuDoqrZ2rtUGm7a8le0OKeDQHnFoj0NJHEri7_bI9gsoAHHfHof2GCBgmiPD7I_7qaz07i_0f-Y_yMO8d_2fbuk6_fnoyvYDRiIQIb66ukC-Fmf0ZXqG18EPoQGnJA |
| Cites_doi | 10.1103/PhysRev.34.553 10.1016/0022-1902(80)80248-X 10.1063/1.468311 10.1063/1.460563 10.1007/BF01436910 10.1021/jp962863d 10.1002/qua.560330204 10.1021/j100069a007 10.1002/anie.199608911 10.1016/S0022-2860(97)00068-9 10.1021/om00046a022 10.1063/1.473575 10.1006/adnd.1997.0751 10.1021/jp9703768 10.1063/1.462625 10.1021/ic00012a021 10.1021/ic00114a036 10.1063/1.451564 10.1021/jp953749i 10.1021/bk-1996-0629 10.1103/PhysRevB.33.8822 10.1002/qua.560400611 10.1139/v93-213 10.1021/bk-1996-0628.ch008 10.1142/9789812830586_0005 10.1021/jp9525649 10.1016/0009-2614(88)80135-0 10.1098/rspa.1928.0023 10.1007/s002140050207 10.1002/(SICI)1097-461X(1996)58:2<147::AID-QUA3>3.0.CO;2-Y 10.1021/ic00273a014 10.1002/(SICI)1097-461X(1996)60:3<753::AID-QUA4>3.0.CO;2-W 10.1103/PhysRevA.24.1689 10.1103/PhysRevA.39.6016 10.1021/ic970502m 10.1021/cr00085a006 10.1021/j100029a019 10.1016/0022-1902(71)80431-1 10.1021/om950550j 10.1002/qua.560290304 10.1063/1.466059 10.1063/1.441187 10.1021/ic951428f 10.1016/S0167-739X(97)80002-E 10.1002/qua.560250115 10.1021/jp961383j 10.1007/BF01126676 10.1021/ja972933+ 10.1103/PhysRev.81.385 10.1021/cr00033a002 10.1103/PhysRev.136.B864 10.1103/PhysRevA.53.1367 10.1021/cr00005a005 10.1007/BFb0016642 10.1063/1.462626 10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U 10.1039/a803833c 10.1016/0009-2614(93)E1343-F 10.1002/(SICI)1097-461X(1997)61:6<899::AID-QUA3>3.0.CO;2-R 10.1021/ic980057a 10.1021/ic00036a052 10.1039/C39950000183 10.1021/j100345a036 10.1007/s002140050306 10.1063/1.449035 10.1002/9780470143551.ch3 10.1103/PhysRevB.18.2701 10.1142/9789812832108_0004 10.1021/ja9630809 10.1103/PhysRevB.45.13244 10.1103/PhysRevB.37.785 10.1021/jp9804695 10.1021/ja00002a024 10.1016/0301-0104(94)00363-F 10.1002/(SICI)1097-461X(1997)65:5<565::AID-QUA21>3.0.CO;2-0 10.1142/9789812832115_0003 10.1016/0301-0104(96)00137-1 10.1021/ic00030a010 10.1039/DT9940002693 10.1080/00268977800102771 10.1016/0584-8539(75)80161-9 10.1098/rspa.1928.0056 10.1063/1.475007 10.1126/science.257.5077.1661 10.1021/jp960554h 10.1139/v95-095 10.1021/jp980229p 10.1063/1.471140 10.1021/j100047a007 10.1021/ja00106a056 10.1016/0009-2614(92)86007-5 10.1021/ic00070a018 10.1063/1.458177 10.1063/1.464906 10.1107/S0567740870004454 10.1021/jp970920c 10.1063/1.473860 10.1063/1.476988 10.1021/ja00504a009 10.1016/0009-2614(92)87033-L 10.1063/1.450845 10.1103/PhysRevA.54.4775 10.1021/ic9704703 10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P 10.1007/978-1-4615-3702-1_1 10.1246/bcsj.65.3022 10.1021/ic00005a035 10.1063/1.473833 10.1063/1.465824 10.1021/j100025a019 10.1002/(SICI)1097-461X(1997)64:1<121::AID-QUA12>3.0.CO;2-E 10.1002/(SICI)1521-3765(19980210)4:2<200::AID-CHEM200>3.0.CO;2-X 10.1021/om00040a050 10.1063/1.476630 10.1139/v92-061 10.1016/S0022-328X(96)06406-6 10.1021/bk-1996-0629.ch024 10.1021/ja00177a055 10.1063/1.460535 10.1364/JOSA.66.001010 10.1016/0584-8539(92)80205-B 10.1063/1.432574 10.1139/p80-159 10.1007/BF01221904 10.1063/1.470825 10.1103/PhysRevA.38.3098 10.1016/0584-8539(71)80165-4 10.1021/j100147a020 10.1021/cr00005a001 10.1007/BF01397326 10.1107/S0365110X66000355 10.1016/0003-4916(74)90333-9 10.1063/1.472460 10.1063/1.466847 10.1007/BF00745213 10.1142/9789812832115_0004 10.1063/1.475855 10.1016/S0020-1693(00)84553-3 10.1002/9780470125854.ch2 10.1016/0009-2614(96)00175-3 10.1063/1.467819 10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO;2-# 10.1080/00268977900102941 10.1021/ja00111a032 10.1002/(SICI)1097-461X(1996)58:2<203::AID-QUA9>3.0.CO;2-1 10.1002/qua.560560506 10.1103/PhysRevA.57.1721 10.1002/bbpc.19971010102 10.1002/anie.199110691 10.1007/978-94-009-5688-9 10.1021/ic961237s 10.1103/PhysRev.78.29 10.1016/0301-0104(73)80059-X 10.1016/S0925-8388(98)00234-5 10.1063/1.438528 10.1143/JPSJ.66.2328 10.1021/ic951140q 10.1039/a605473k 10.1063/1.473992 10.1063/1.468798 10.1063/1.467886 10.1016/S0010-4655(96)00119-1 10.1021/ja00033a068 10.1002/qua.560340821 10.1016/0009-2614(96)00988-8 10.1126/science.271.5245.51 10.1016/0092-640X(81)90004-8 10.1103/PhysRev.140.A1133 10.1016/0021-9991(92)90277-6 10.1007/BFb0036502 10.1063/1.430892 10.1016/0925-8388(94)90903-2 10.3891/acta.chem.scand.20-2698 10.1016/0009-2614(95)00108-G 10.1016/0009-2614(96)00440-X 10.1103/PhysRevA.33.3742 10.1063/1.476129 10.1002/chem.19950010105 10.1016/0301-0104(73)80060-6 10.1021/ic00010a009 10.1016/0010-8545(88)80013-4 10.1002/9780470125854.ch4 10.1021/ja971149m 10.1021/jp953665+ 10.1016/S0010-4655(96)00120-8 10.1016/0925-8388(94)90902-4 10.1063/1.473254 10.1039/dt9950000185 10.1007/3-540-61132-0_2 10.1142/9789812832108_0008 10.1021/ja00047a032 10.1063/1.1682537 10.1142/2914 10.1016/0009-2614(74)80314-3 10.1103/PhysRevA.57.2556 |
| ContentType | Journal Article |
| Copyright | Copyright © 1999 John Wiley & Sons, Inc. |
| Copyright_xml | – notice: Copyright © 1999 John Wiley & Sons, Inc. |
| DBID | BSCLL AAYXX CITATION |
| DOI | 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F |
| DatabaseName | Istex CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1096-987X |
| EndPage | 90 |
| ExternalDocumentID | 10_1002__SICI_1096_987X_19990115_20_1_70__AID_JCC9_3_0_CO_2_F JCC9 ark_67375_WNG_4L7B1VCB_P |
| Genre | article |
| GrantInformation_xml | – fundername: Laboratory Directed Research and Development Program of the Los Alamos National Laboratory – fundername: Seaborg Institute for Transactinium Science – fundername: U.S. Department of Energy |
| GroupedDBID | --- -~X .3N .GA .Y3 05W 0R~ 10A 186 1L6 1OB 1OC 1ZS 31~ 33P 36B 3SF 3WU 4.4 4ZD 50Y 50Z 51W 51X 52M 52N 52O 52P 52S 52T 52U 52W 52X 53G 5GY 5VS 66C 6TJ 702 7PT 8-0 8-1 8-3 8-4 8-5 8UM 930 A03 AAESR AAEVG AAHHS AANLZ AAONW AASGY AAXRX AAZKR ABCQN ABCUV ABEFU ABIJN ABJNI ABLJU ABPVW ABTAH ACAHQ ACBWZ ACCFJ ACCZN ACFBH ACGFO ACGFS ACIWK ACNCT ACPOU ACXBN ACXQS ADBBV ADEOM ADIZJ ADKYN ADMGS ADOZA ADXAS ADZMN AEEZP AEGXH AEIGN AEIMD AENEX AEQDE AEUQT AEUYR AFBPY AFFNX AFFPM AFGKR AFPWT AFZJQ AHBTC AI. AIAGR AITYG AIURR AIWBW AJBDE ALAGY ALMA_UNASSIGNED_HOLDINGS ALUQN AMBMR AMYDB ASPBG ATUGU AUFTA AVWKF AZBYB AZFZN AZVAB BAFTC BDRZF BFHJK BHBCM BMNLL BMXJE BNHUX BROTX BRXPI BSCLL BY8 CS3 D-E D-F DCZOG DPXWK DR1 DR2 DRFUL DRSTM DU5 EBS EJD ESX F00 F01 F04 F5P FEDTE G-S G.N GNP GODZA H.T H.X HBH HGLYW HHY HHZ HVGLF HZ~ IX1 J0M JPC KQQ LATKE LAW LC2 LC3 LEEKS LH4 LITHE LOXES LP6 LP7 LUTES LW6 LYRES MEWTI MK4 MRFUL MRSTM MSFUL MSSTM MXFUL MXSTM N04 N05 N9A NF~ NNB O66 O9- OIG P2P P2W P2X P4D PQQKQ Q.N Q11 QB0 QRW R.K RNS ROL RWI RWK RX1 SUPJJ TN5 UB1 UPT V2E V8K VH1 W8V W99 WBFHL WBKPD WH7 WIB WIH WIK WJL WOHZO WQJ WRC WXSBR WYISQ XG1 XPP XV2 YQT ZCG ZY4 ZZTAW ~IA ~KM ~WT AAHQN AAMNL AANHP AAYCA ACRPL ACYXJ ADNMO AFWVQ ALVPJ AAYXX AEYWJ AGQPQ AGYGG CITATION |
| ID | FETCH-LOGICAL-c2799-4c1704031fc87d31128c090f0fb1f4e64fcde4d4f5425e72de1213a5ff80860d3 |
| IEDL.DBID | DR2 |
| ISSN | 0192-8651 |
| IngestDate | Tue Jul 01 01:37:29 EDT 2025 Wed Jan 22 16:20:49 EST 2025 Wed Oct 30 09:50:53 EDT 2024 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1 |
| Language | English |
| License | http://doi.wiley.com/10.1002/tdm_license_1.1 |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c2799-4c1704031fc87d31128c090f0fb1f4e64fcde4d4f5425e72de1213a5ff80860d3 |
| Notes | Seaborg Institute for Transactinium Science U.S. Department of Energy Laboratory Directed Research and Development Program of the Los Alamos National Laboratory ark:/67375/WNG-4L7B1VCB-P ArticleID:JCC9 istex:858052881B6F5CE71572B8A045D796AC39A73869 |
| PageCount | 21 |
| ParticipantIDs | crossref_primary_10_1002__SICI_1096_987X_19990115_20_1_70__AID_JCC9_3_0_CO_2_F wiley_primary_10_1002_SICI_1096_987X_19990115_20_1_70_AID_JCC9_3_0_CO_2_F_JCC9 istex_primary_ark_67375_WNG_4L7B1VCB_P |
| ProviderPackageCode | CITATION AAYXX |
| PublicationCentury | 1900 |
| PublicationDate | 1999-01-15 15 January 1999 |
| PublicationDateYYYYMMDD | 1999-01-15 |
| PublicationDate_xml | – month: 01 year: 1999 text: 1999-01-15 day: 15 |
| PublicationDecade | 1990 |
| PublicationPlace | New York |
| PublicationPlace_xml | – name: New York |
| PublicationTitle | Journal of computational chemistry |
| PublicationTitleAlternate | J. Comput. Chem |
| PublicationYear | 1999 |
| Publisher | John Wiley & Sons, Inc |
| Publisher_xml | – name: John Wiley & Sons, Inc |
| References | Kutzelnigg, W. Z Phys D 1990, 15, 27. Becke, A. D. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part II; World Scientific: Singapore, 1995; p. 1022. Pepper, M.; Bursten, B. E. Chem Rev 1991, 91, 719. Rösch, N.; Häberlen, O. D. J Chem Phys 1992, 96, 6322. Breidung, J.; Thiel, W.; Komornicki, A. Chem Phys Lett 1988, 153, 76. Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishchikov, S. F. In K. B. Lipkowitz, and D. B. Boyd (Eds.) Reviews in Computational Chemistry; Verlag Chemie: Weinheim, 1996; p. 63. Dirac, P. A. M. Proc R Soc Lond (Series A) 1928, 118, 351. Pershina, V. G.; Ionova, G. V.; Suraeva, N. I. Russian J Inorg Chem 1990, 35, 1178. Engel, E.; Keller, S.; Dreizler, R. M. Phys Rev A 1996, 53, 1367. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem Phys 1973, 2, 41. Schwegler, E.; Challacombe, M.; Head-Gordon, M. J Chem Phys 1997, 106, 9708. Kushto, G. P.; Souter, P. F.; Andrews, L. J Chem Phys 1998, 108, 7121. Hutschka, F.; Dedieu, A.; Troxler, L.; Wipff, G. J Phys Chem A 1998, 102, 3773. Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method [in Dutch], Internal Report; Department of Theoretical Chemistry, Free University, Amsterdam, 1984. de Jong, W. A.; Nieuwpoort, W. C. Int J Quantum Chem 1996, 58, 203. Ortiz, J. V.; Hay, P. J.; Martin, R. L. J Am Chem Soc 1992, 114, 2736. Liu, W.; Dolg, M.; Fulde, P. Inorg Chem 1998, 37, 1067. Visscher, L.; Dyall, K. G. Atom Nucl Data Tables 1997, 67, 207. Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part I; World Scientific: Singapore, 1995; p. 152. Ciu, Q.; Musaev, D. G.; Svensson, M.; Morokuma, K. J Phys Chem 1996, 100, 10936. Bowmaker, G. A.; Görling, A.; Häberlen, O.; Rösch, N.; Goodman, G. L.; Ellis, D. E. Inorg Chem 1992, 31, 577. Pratt, L. R.; Tawa, G. J.; Hummer, G.; Garcia, A. E.; Corcelli, S. A. Int J Quantum Chem 1997, 64, 121. Ziegler, T. Can J Chem 1995, 73, 743. Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51. Pyykkö, P. Chem Rev 1988, 88, 563. Ionova, G. V.; Pershina, V. G.; Suraeva, N. I. Russian J Inorg Chem 1991, 36, 175. Pyykkö, P. In S. Wilson (Ed.) The Effect of Relativity on Atoms, Molecules, and the Solid State; Plenum: New York, 1991; p. 1. Fogarasi, G.; Zhou, X. F.; Taylor, P. W.; Pulay, P. J Am Chem Soc 1992, 114, 8191. Chang, A. H. H.; Zhao, K.; Ermler, W. C.; Pitzer, R. M. J Alloys Compd 1994, 213/214, 191. Onoe, J.; Takeuchi, H.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Adachi, H. Chem Phys Lett 1992, 196, 636. Mulford, R. N.; Dewey, H. J.; Barefield, J. E., II. J Chem Phys 1991, 94, 4790. Kaltsoyannis, N.; Scott, P. Chem Commun 1998, 1665. Hay, P. J.; Wadt, W. R.; Raffenetti, R. C.; Phillips, D. H. J Chem Phys 1979, 71, 1767. Almlöf, J.; Gropen, O. In K. B. Lipkowitz and D. B. Boyd (Eds.) Reviews in Computational Chemistry; Verlag Chemie: Weinheim, 1996; p. 203. van Leeuwen, R.; van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1994, 101, 1271. te Velde, G.; Baerends, E. J. J Comp Phys 1992, 99, 84. Baerends, E. J.; Ros, P. Chem Phys 1973, 2, 52. Keim, R.; Keller, C. (Eds.) Gmelin Handbook of Inorganic Chemistry (Supplement Volume C9); Springer: Berlin, 1979. Berestetskij, V. B.; Lifshitz, E. M.; Pitaevskij, E. M. Relativistic Quantum Mechanics; Pergamon: Oxford, 1971. Onoe, J.; Takeuchi, K.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Kim, B. I.; Adachi, H. J Chem Phys 1993, 99, 6810. Russo, T. V.; Martin, R. L.; Hay, P. J. J Chem Phys 1995, 102, 8023. Nasluzow, V. A.; Rösch, N. Chem Phys 1996, 210, 413. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In E. Clementi and C. Corongiu (Eds.) Methods and Techniques in Computational Chemistry METECC-95; Cagliari, 1995; p. 305. Mak, T. C. W.; Yip, W. H. Inorg Chim Acta 1985, 109, 131. Challacombe, M.; Schwegler, E. J Chem Phys 1997, 106, 5526. Cohen, R. E.; Taylor, B. N. Phys Today 1987, 40, 11. Hess, B. A. Ber Bunsenges Phys Chem 1997, 101, 1. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785. van Wezenbeek, E. M.; Baerends, E. J.; Snijders, J. G. Theor Chim Acta 1991, 81, 139. Martin, R. L.; Hay, P. J.; Pratt, L. R. J Phys Chem A 1998, 102, 3565. Becke, A. D. J Chem Phys 1993, 98, 5648. Breit, G. Phys Rev A 1929, 34, 553. Dirac, P. A. M. Proc R Soc Lond (Series A) 1928, 117, 610. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1993, 99, 4597. Rohlfing, C. M.; Hay, P. J. J Chem Phys 1985, 83, 4641. Mayer, M.; Häberlen, O. D.; Rösch, N. Phys Rev A 1996, 54, 4775. Gulino, A.; Ciliberto, E.; Di Bella, S.; Fragalà, I.; Seyam, A. M.; Marks, T. J. Organometallics 1992, 11, 3248. Onoe, J.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Adachi, H.; Takeuchi, K. Inorg Chem 1997, 36, 1934. Nguyen, Q. D. Bull Soc Chim Fr 1968, 3976. Liu, W.; Dolg, M.; Fulde, P. J Chem Phys 1997, 107, 3548. Allen, P. G.; Bucher, J. J.; Shuh, D. K.; Edelstein, N. M.; Reich, T. Inorg Chem 1997, 36, 4676. Kaltsoyannis, N.; Bursten, B. E. Inorg Chem 1997, 34, 2735. Onoe, J. J Phys Soc Jpn 1997, 66, 2328. Heinemann, C.; Schwarz, H. Chem Eur J 1995, 1, 7. King, R. B. Inorg Chem 1992, 31, 1978. Sakurai, J. J. Advanced Quantum Mechanics; Addison-Wesley: Redwood City, CA, 1967. Pershina, V. G. Chem Rev 1996, 96, 1977. Guo, T.; Diener, M. D.; Chai, Y.; Alford, M. J.; Haufler, R. E.; McClure, S. E.; Ohno, T.; Weaver, J. E.; Scuseria, G. E.; Smalley, R. E. Science 1992, 257, 1661. Baker, J.; Muir, M.; Andzelm, J. W.; Scheiner, A. C. In B. B. Laird, R. B. Ross, and T. Ziegler (Eds.) Chemical Applications of Density Functional Theory ( ACS Symposium Series 629); American Chemical Society, Washington, DC, 1996; p. 342. Foldy, L.; Wouthuysen, S. A. Phys Rev 1950, 78, 29. Douglas, M.; Kroll, N. M. Ann Phys (NY) 1974, 82, 89. Kaltsoyannis, N. J Alloys Compd 1998, 271, 859. Schreckenbach, G.; Hay, P. J.; Martin, R. L. Inorg Chem 1998, 37, 4442. Kobets, L. V.; Khod'ko, M. N.; Kopashova, I. M.; Umreiko, D. S. Russian J Inorg Chem 1980, 25, 1314. Gulino, A.; Di Bella, S.; Fragalà, I.; Casarin, M.; Seyam, A. M.; Marks, T. J. Inorg Chem 1993, 32, 3873. Knappe, P.; Rösch, N. J Chem Phys 1990, 92, 1153. Dolg, M. In P. R. v. Schleyer (Ed.) Encyclopedia of Computational Chemistry; Wiley: New York, 1998. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J Chem Phys 1994, 100, 7535. Hehre, W. J.; Radom, L.; von Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986. Boettger, J. G. Int J Quantum Chem 1997, 65, 565. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int J Quantum Chem 1988, 33, 87. Kushto, G. P.; Souter, P. F.; Andrews, L. J Chem Phys 1997, 106, 5894. Da Silva, A. B. F.; Malli, G. L.; Ishikawa, Y. Can J Chem 1993, 71, 1713. Faradzel, A.; Smith, V. H., Jr. Int J Quantum Chem 1986, 29, 311. Rosen, A.; Ellis, D. E. Chem Phys Lett 1974, 27, 595. Cowan, R. D.; Griffin, D. C. J Opt Soc Am 1976, 66, 1010. Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Int J Quantum Chem 1991, 40, 829. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Topics Curr Chem 1996, 181, 1. Casida, M. E. In D. P. Chong (Ed.) Recent Advances in Density Functional Theory; World Scientific: Singapore, 1995; p. 155. Cayton, R. H.; Novogradac, K. J.; Bursten, B. E. Inorg Chem 1991, 30, 2265. Ziegler, T. Chem Rev 1991, 91, 651. Craw, J. S.; Vincent, M. A.; Hillier, I. H.; Wallwork, A. L. J Chem Phys 1995, 99, 10181. Ivanov, S. B.; Mikhailov, Y. N.; Kuznetsov, V. G.; Davidovich, R. l. J Struct Chem 1981, 22, 302. van Gisbergen, S. J. A.; Koostra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J. Phys Rev A 1998, 57, 2556. Wolff, S. K.; Ziegler, T. J Chem Phys 1998, 109, 895. Atoji, M.; McDermott, M. J. Acta Crystallogr 1970, B26, 1540. Malli, G. L.; Da Silva, A. B. F.; Ishikawa, Y. J Chem Phys 1993, 101, 6829. Ciliberto, E.; Di Bella, S.; Gulino, A.; Fragalà, I.; Petersen, J. L.; Marks, T. J. Organometallics 1993, 11, 1727. Baerends, E. J.; Gritsenko, O. V. J Phys Chem A 1997, 101, 5383. Clark, D. L.; Hobart, D. E.; Neu, M. P. Chem Rev 1995, 95, 25. Raghavachari, K.; Anderson, J. B. J Phys Chem 1996, 100, 12960. Roussel, P.; Scott, P. J Am Chem Soc 1998, 120, 1070. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol Phys 1979, 38, 1909. Rosen, A.; Ellis, D. E. J Chem Phys 1975, 62, 3039. Ellis, D. E. In A. J. Freeman and G. H. Lander (Eds.) Handbook of Chemistry and Rare Earths, Vol. 2; Elsevier: Amsterdam, 1985; p. 1. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J Am Chem Soc 1995, 117, 1851. Denning, R. G. Struct Bonding (Berl) 1992, 79, 215. Häberlen, O. D.; Rösch, N. Chem Phys Lett 1992, 199, 491. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439. Chong, D. P. (Ed.) Recent Advances in Density Functional Methods; World Scientific: Singapore, 1995. Malli, G. L.; Styszynski, J. J Chem Phys 1996, 104, 1012. Li, J.; Bursten, B. E. J Am Chem Soc 1997, 119, 9021. Di Bella, S.; Gulino, A.; Lanza, G.; Fragalà, I.; Marks, T. J. Organometallics 1993, 12, 3326. Ohwada, K. Spectrochim Acta 1975, 31A, 973. Corcelli, S. A.; Kress, J. D.; Pratt, L. R.; Tawa, G. J. In L. Hunter and T. E. Klein (Eds.) Pacific Symposium on Biocomputing '96; World Scientific: Singapore, 1996; p. 142. Gál, M.; Goggin, P. L.; Mink, J. Spectrotchim Acta 1992, 48A, 121. Engel, E.; Dreizler, R. M. Topics Curr Chem 1996, 181, 1. Snijders, J. G.; Baerends, E. J. Mol Phys 1978, 36, 1789. Küchle, W.; Dolg, M.; Stoll, H. J Phys Chem A 1997, 101, 7128. Perry, D.; Freyberg, D. P.; Zalkin, A. J Inorg Nucl Chem 1980, 42, 243. Souter, P. F.; Andrews, L. J Mol Struct (Theochem) 1997, 412, 161. Hay, P. J.; Martin, R. L. J Alloys Compd 1994, 213/214, 196. Li, J.; Bursten, B. E. J Am Chem Soc 1998, 120 (in press). Garg, C. L.; Narasimham, K. V. Spectrochim Acta 1971, A27, 863. Di Bella, S.; Lanza, G.; Fragalà, I.; Marks, T. J. Organometallics 1996, 15, 205. Chang, A. H. H.; Ermler, W. C.; Pitzer, R. M. J Chem Phys 1991, 1979; 38 1976; 64 1988; C44 1991; 113 1976; 66 1980; 42 1965; 140 1991; 94 1996; 261 1979; C9 1973 1928; 118 1971 1928; 117 1992; 48A 1974; 3 1998; 271 1964; 136 1965; 20 1987; 40 1986; 84 1992; 196 1990 1986; 85 1965; 9 1992; 199 1997; 58 1993; 32 1992; 114 1987 1988; 88 1996; 60 1986 1988; S22 1991; 91 1984 1996; 253 1981 1981; 74 1996; 256 1992; 45 1998; 99 1989 1989; 39 1990; 35 1995; 56 1998 1991; 81 1997 1981; 24 1996 1995 1994 1993 1992 1991 1985; 83 1992; 31 1951; 81 1995; 1 1988; 91 1996; 15 1993; 101 1996; 12 1999 1981; 22 1990; 20 1996; C52 1971; 33 1980; 58 1974; 61 1997; 36 1992; 257 1997; 34 1986; 29 1988; 153 1994; 18 1990; 112 1998; 4 1973; 2 1994; 98 1971; A27 1995; 73 1997; 119 1979; 101 1984; 25 1990; 15 1975; 31A 1986; 33 1988; 37 1988; 38 1994; 213/214 1983; 54 1988; 33 1996; 182 1996; 181 1996; 100 1978; 36 1996; 104 1996; 35 1992; 11 1994; 217 1992; 99 1979; 71 1992; 96 1996; 105 1927; 43 1994; 101 1994; 100 1982; 26 1950; 78 1997; 106 1997; 107 1993; 71 1970; B26 1997; 96 1974; 82 1997; 100 1997; 101 1991; 40 1997; 18 1996; 210 1997; 191 1929; 34 1990; 92 1998; 120 1996; 22 1998; 57 1995; 95 1997; 412 1980; 25 1997; 61 1991; 36 1997; 66 1985; 109 1997; 65 1997; 64 1985; 2 1991; 30 1995; 99 1997; 67 1995; 117 1980; C8 1978; 18 1992; 79 1995; 235 1995; 19 1996; 58 1996; 57 1995; 195 1996; 54 1996; 53 1974; 27 1998; 37 1995; 8023 1989; 93 1992; 70 1991; 28 1974; 20 1993; 99 1993; 11 1993; 98 1993; 97 1998; 108 1996; 271 1998; 109 1995; 102 1997; 528 1992; 65 1975; 62 1998; 102 3326; 1993 1968 1967 1987; 26 Fonseca Guerra (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB178) 1995 Rohlfing (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB174) 1985; 83 Haaland (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB152) 1995 Dyall (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB69) 1998 Gulino (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB135) 1992; 11 Ciliberto (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB137) 1993; 11 Li (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB245) 1996; 35 Mak (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB234) 1985; 109 te Velde (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB181) 1992; 99 Fruchtl (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB240) 1997; 64 Almlöf (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB35) 1996 Li (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB166) 1998 Liu (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB47) 1998; 57 van Wezenbeek (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB151) 1992 Rogers (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB221) 1991; 30 Ortiz (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB120) 1992; 114 Fogarasi (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB203) 1992; 114 Li (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB162) 1997; 119 Malli (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB117) 1996; 104 Weinstock (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB191) 1965; 9 Wolff (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB105) Da Silva (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB113) 1993; 71 Foldy (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB22) 1950; 78 (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB179) 1997 Casida (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB254) 1996 Laird (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB11) 1996 Allen (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB224) 1997; 36 Bursten (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB32) 1991; 30 Arliguie (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB163) 1995 Schreckenbach (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB92) 1995; 56 Hall (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB220) 1974; 20 Atoji (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB228) 1970; B26 Corcelli (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB246) 1996 White (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB242) 1996; 253 Ziegler (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB8) 1995; 73 Li (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB165) 1998; 120 Breidung (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB94) 1988; 153 Snijders (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB17) 1979; 38 van Leeuwen (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB64) 1994; 101 Souter (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB153) 1997; 119 Breit (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB45) 1929; 34 Liu (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB125) 1997; 107 Schreckenbach (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB106) 1999 Di Bella (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB110) 1993; 97 Rosen (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB49) 1975; 62 Cayton (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB148) 1991; 30 Roussel (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB161) 1998; 120 Balasubramanian (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB41) 1994; 18 Schlegel (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB91) 1995 Brusset (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB231) 1971; 33 Strain (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB241) 1996; 271 Nasluzow (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB59) 1996; 210 Gál (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB212) 1992; 48A van Lenthe (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB66) 1996; 105 Mayer (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB67) 1996; 54 Russo (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB96) 1995; 102 Pepper (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB123) 1990; 112 Pauli (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB21) 1927; 43 Rogers (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB219) 1990; 20 Chang (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB128) 1991; 94 Hess (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB30) 1997; 101 Souter (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB155) 1997; 191 Kaltsoyannis (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB160) 1998 van Lenthe (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB65) 1996; 57 Malkin (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB100) 1996; 261 Pershina (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB199) 1990; 35 Kushto (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB154) 1997; 106 Russo (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB209) 1995; 8023 Knappe (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB56) 1990; 92 Ohwada (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB225) 1975; 31A Garg (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB232) 1971; A27 Hay (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB121) 1994; 213/214 Snijders (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB184) 1982; 26 Szabó (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB237) 1996; 35 Hess (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB54) 1986; 33 Rösch (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB61) 1992; 96 Snijders (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB16) 1978; 36 Boettger (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB62) 1997; 65 Bowmaker (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB138) 1992; 31 Ciu (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB97) 1996; 100 Casida (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB252) 1995 Engel (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB38) 1996; 181 van (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB173) 1996 Pyykkö (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB29) 1991 Raghavachari (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB76) 1996; 100 Di Bella (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB109) 3326; 1993 Kaupp (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB99) 1995; 235 Kaltsoyannis (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB159) 1998; 271 Dirac (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB44) 1928; 118 Keller (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB229) 1980; C8 Hohenberg (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB4) 1964; 136 Boerrigter (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB18) 1987 McDowell (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB193) 1974; 61 Casida (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB255) 1998; 108 Dewey (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB196) 1986; 84 Hay (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB13) 1998; 109 Heinemann (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB157) 1995; 1 Berestetskij (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB25) 1971 Samzow (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB60) 1992; 96 Ivanov (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB227) 1981; 22 McWeeny (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB26) 1989 Parr (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB6) 1989 Dolg (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB42) 1996; 22 Becke (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB87) 1997; 107 Cundari (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB15) 1996 Krijn (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB186) 1984 Hutschka (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB133) 1998; 102 Person (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB195) 1986; 85 Nguyen (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB230) 1968 Pulay (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB202) 1979; 101 Häberlen (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB58) 1992; 199 Frisch (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB176) Becke (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB86) 1995 Onoe (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB143) 1994; 217 Kaltsoyannis (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB140) 1997; 34 Bérces (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB204) 1995; 99 Hehre (10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB177) 1986 Ziegl |
| References_xml | – reference: Di Sipio, L.; Tondello, E.; Pelizzi, G. Cryst Struct Commun 1974, 3, 297. – reference: Bérces, A.; Ziegler, T. J Phys Chem 1995, 99, 11417. – reference: King, R. B. Inorg Chem 1992, 31, 1978. – reference: Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J Chem Phys 1994, 100, 7535. – reference: van Lenthe, E.; van Leeuwen, R.; Baerends, E. J. Int J Quantum Chem 1996, 57, 281. – reference: Arliguie, T.; Lance, M.; Nierlich, M.; Vigner, J.; Ephritikine, M. J Chem Soc Chem Commun 1995, 183. – reference: Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In E. Clementi and C. Corongiu (Eds.) Methods and Techniques in Computational Chemistry METECC-95; Cagliari, 1995; p. 305. – reference: Paine, R. T.; McDowell, R. S.; Asprey, L. B.; Jones, L. H. J Chem Phys 1976, 64, 3081. – reference: Häberlen, O. D.; Rösch, N. Chem Phys Lett 1992, 199, 491. – reference: Raghavachari, K.; Curtiss, L. A. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part II; World Scientific: Singapore, 1995; p. 991. – reference: Nguyen-Trung, C.; Begun, G. M.; Palmer, D. A. Inorg Chem 1992, 31, 5280. – reference: Malli, G. L.; Da Silva, A. B. F.; Ishikawa, Y. J Chem Phys 1994, 101, 6829. – reference: McDowell, R. S.; Asprey, L. B.; Paine, R. T. J Chem Phys 1974, 61, 3571. – reference: Seminario, J. M.; Politzer, P. (Eds.) Modern Density Functional Theory: A Tool for Chemistry; Elsevier: Amsterdam, 1995. – reference: Ziegler, T. Can J Chem 1995, 73, 743. – reference: Ziegler, T.; Snijders, J. G.; Baerends, E. J. J Chem Phys 1981, 74, 1271. – reference: Clark, D. L.; Conradson, S. D.; Donohoe, R. J.; Keogh, D. W.; Morris, D. E.; Palmer, P. D.; Rogers, P. D.; Tait, C. D. Inorg Chem (in press). – reference: Rogers, R. D.; Kurihara, L. K.; Benning, M. M. Inorg Chem 1987, 26, 4346. – reference: Ellis, D. E.; Goodman, G. L. Int J Quantum Chem 1984, 25, 185. – reference: Chang, A. H. H.; Ermler, W. C.; Pitzer, R. M. J Chem Phys 1991, 94, 5004. – reference: Pulay, P.; Fogarasi, G.; Boggs, J. E. J Am Chem Soc 1979, 101, 2550. – reference: Da Silva, A. B. F.; Malli, G. L.; Ishikawa, Y. Can J Chem 1993, 71, 1713. – reference: Becke, A. D. J Chem Phys 1993, 98, 5648. – reference: Hall, D.; Rae, A. D.; Waters, T. N. Acta Crystallogr 1974, 20, 160. – reference: Clark, D. L.; Hobart, D. E.; Neu, M. P. Chem Rev 1995, 95, 25. – reference: Liu, W.; Dolg, M. Phys Rev A 1998, 57, 1721. – reference: Di Bella, S.; Gulino, A.; Lanza, G.; Fragalà, I.; Marks, T. J. J Phys Chem 1993, 97, 11673. – reference: Martin, R. L.; Hay, P. J.; Pratt, L. R. J Phys Chem A 1998, 102, 3565. – reference: Bowmaker, G. A.; Görling, A.; Häberlen, O.; Rösch, N.; Goodman, G. L.; Ellis, D. E. Inorg Chem 1992, 31, 577. – reference: Rogers, R. D.; Bond, A. H.; Hipple, W. G.; Rollins, A. N.; Henry, R. F. Inorg Chem 1991, 30, 2671. – reference: Anson, C. E.; Al-Jowder, O.; Jayasooriya, U. A.; Powell, A. K. Acta Crystallogr 1996, C52, 279. – reference: Samzow, R.; Hess, B. A.; Jansen, G. J Chem Phys, 1992, 96, 6320. – reference: Li, J.; Schreckenbach, G.; Ziegler, T. J Am Chem Soc 1995, 117, 486. – reference: Mak, T. C. W.; Yip, W. H. Inorg Chim Acta 1985, 109, 131. – reference: Schreckenbach, G.; Ziegler, T. Int J Quantum Chem 1997, 61, 899. – reference: Wolff, S. K.; Ziegler, T. J Chem Phys 1998, 109, 895. – reference: Perry, D.; Freyberg, D. P.; Zalkin, A. J Inorg Nucl Chem 1980, 42, 243. – reference: Strittmatter, R. J.; Bursten, B. E. J Am Chem Soc 1991, 113, 552. – reference: te Velde, G. Amsterdam Density Functional (ADF) User Guide, Release 2.3; Scientific Computing and Modelling, Chemistry Department, Vrije Universiteit, Amsterdam, The Netherlands, 1997. – reference: Breit, G. Phys Rev A 1929, 34, 553. – reference: Breidung, J.; Thiel, W.; Komornicki, A. Chem Phys Lett 1988, 153, 76. – reference: Malli, G. L.; Da Silva, A. B. F.; Ishikawa, Y. J Chem Phys 1993, 101, 6829. – reference: Rogers, R. D.; Bond, A. H.; Hipple, W. G. J Crystallogr Spectrosc Res 1990, 20, 611. – reference: Liu, W.; Hong, G.; Dai, D.; Li, L.; Dolg, M. Theor Chem Acc 1997, 96, 75. – reference: Pepper, M.; Bursten, B. E. J Am Chem Soc 1990, 112, 7803. – reference: Seip, H. M. Acta Chem Scand 1965, 20, 2698. – reference: Visscher, L.; Dyall, K. G. Atom Nucl Data Tables 1997, 67, 207. – reference: Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg Chem 1996, 35, 4694. – reference: Küchle, W.; Dolg, M.; Stoll, H. J Phys Chem A 1997, 101, 7128. – reference: White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett, 1996, 253, 268. – reference: Keim, R.; Keller, C. (Eds.) Gmelin Handbook of Inorganic Chemistry (Supplement Volume C9); Springer: Berlin, 1979. – reference: Kobets, L. V.; Khod'ko, M. N.; Kopashova, I. M.; Umreiko, D. S. Russian J Inorg Chem 1980, 25, 1314. – reference: Liu, W.; Dolg, M.; Fulde, P. Inorg Chem 1998, 37, 1067. – reference: Fan, L.; Versluis, V.; Ziegler, T.; Baerends, E. J. Int J Quantum Chem Symp 1988, S22, 173. – reference: Rogers, R. D. Acta Crystallogr 1988, C44, 638. – reference: Szabó, Z.; Glaser, J.; Grenthe, I. Inorg Chem 1996, 35, 2036. – reference: Laird, B. B.; Ross, R. B.; Ziegler, T. (Eds.) Chemical Applications of Density Functional Theory ( ACS Symposium Series 629); American Chemical Society: Washington, DC, 1996. – reference: Ciu, Q.; Musaev, D. G.; Svensson, M.; Morokuma, K. J Phys Chem 1996, 100, 10936. – reference: Baerends, E. J.; Ellis, D. E.; Ros, P. Chem Phys 1973, 2, 41. – reference: Hay, P. J.; Martin, R. L. J Chem Phys 1998, 109, 3875. – reference: Allen, P. G.; Bucher, J. J.; Shuh, D. K.; Edelstein, N. M.; Reich, T. Inorg Chem 1997, 36, 4676. – reference: Hutschka, F.; Dedieu, A.; Troxler, L.; Wipff, G. J Phys Chem A 1998, 102, 3773. – reference: Berestetskij, V. B.; Lifshitz, E. M.; Pitaevskij, E. M. Relativistic Quantum Mechanics; Pergamon: Oxford, 1971. – reference: Bérces, A.; Dickson, R. M.; Fan, L.; Jacobsen, H.; Swerhone, D.; Ziegler, T. Comput Phys Commun 1997, 100, 247. – reference: Onoe, J.; Takeuchi, H.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Adachi, H. Chem Phys Lett 1992, 196, 636. – reference: Cohen, R. E.; Taylor, B. N. Phys Today 1987, 40, 11. – reference: Nash, C. S.; Bursten, B. E. New J Chem 1995, 19, 669. – reference: Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem Phys Lett 1995, 235, 382. – reference: Brusset, H.; Nguyen, Q. D. J Inorg Nucl Chem 1971, 33, 1365. – reference: Becke, A. D. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part II; World Scientific: Singapore, 1995; p. 1022. – reference: Becke, A. D. J Chem Phys 1997, 107, 8554. – reference: Heinemann, C.; Schwarz, H. Chem Eur J 1995, 1, 7. – reference: Mulford, R. N.; Dewey, H. J.; Barefield, J. E., II. J Chem Phys 1991, 94, 4790. – reference: Snijders, J. G.; Baerends, E. J.; Vernoijs, P. Atom Nucl Data Tables 1982, 26, 483. – reference: Di Bella, S.; Lanza, G.; Fragalà, I.; Marks, T. J. Organometallics 1996, 15, 205. – reference: Jansen, G.; Hess, B. A. Phys Rev A 1989, 39, 6016. – reference: Keller, C.; Keim, R. (Eds.) Gmelin Handbook of Inorganic Chemistry (Supplement Volume C8); Springer: Berlin, 1980. – reference: Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J Phys Chem A 1997, 101, 4121. – reference: Bauernschmitt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454. – reference: Faradzel, A.; Smith, V. H., Jr. Int J Quantum Chem 1986, 29, 311. – reference: Bérces, A.; Ziegler, T. Topics Curr Chem 1996, 182, 41. – reference: Li, J.; Bursten, B. E. J Am Chem Soc 1997, 119, 9021. – reference: van Wüllen, C. Int J Quantum Chem 1997, 58, 147. – reference: Zhao, K.; Pitzer, R. M. J Phys Chem 1996, 100, 4798. – reference: Baker, J.; Muir, M.; Andzelm, J. W.; Scheiner, A. C. In B. B. Laird, R. B. Ross, and T. Ziegler (Eds.) Chemical Applications of Density Functional Theory ( ACS Symposium Series 629); American Chemical Society, Washington, DC, 1996; p. 342. – reference: Craw, J. S.; Vincent, M. A.; Hillier, I. H.; Wallwork, A. L. J Chem Phys 1995, 99, 10181. – reference: Sakurai, J. J. Advanced Quantum Mechanics; Addison-Wesley: Redwood City, CA, 1967. – reference: Bursten, B. E.; Strittmatter, R. J. Angew Chem Int Ed Engl 1991, 30, 1069. – reference: Onoe, J.; Sekine, R.; Takeuchi, K.; Nakamatsu, N.; Mukoyama, T.; Adachi, H. Chem Phys Lett 1994, 217, 61. – reference: Hay, P. J.; Martin, R. L. J Alloys Compd 1994, 213/214, 196. – reference: van Wezenbeek, E. M.; Baerends, E. J.; Snijders, J. G. Theor Chim Acta 1991, 81, 139. – reference: Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439. – reference: Fruchtl, H. A.; Kendall, R. A.; Harrison, R. J.; Dyall, K. G. Int J Quantum Chem 1997, 64, 63. – reference: Boettger, J. G. Int J Quantum Chem 1997, 65, 565. – reference: Casida, M. E.; Jamorski, C.; Bohr, F; Guan, J.; Salahub, D. R. In S. P. Karna and A. T. Yeates (Eds.) Nonlinear Optical Materials: Theory and Modeling ( ACS Symposium Series 628); American Chemical Society: Washington, DC, 1996; p. 145. – reference: Kutzelnigg, W. Z Phys D 1990, 15, 27. – reference: Ortiz, J. V.; Hay, P. J.; Martin, R. L. J Am Chem Soc 1992, 114, 2736. – reference: Hay, P. J.; Wadt, W. R.; Raffenetti, R. C.; Phillips, D. H. J Chem Phys 1979, 71, 1767. – reference: Kaltsoyannis, N.; Bursten, B. E. J Organomet Chem 1997, 528, 19. – reference: van Gisbergen, S. J. A.; Koostra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J. Phys Rev A 1998, 57, 2556. – reference: Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem Phys Lett 1996, 261, 335. – reference: Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785. – reference: Ramana, M. V.; Rajagopal, A. K. Adv Chem Phys 1983, 54, 231. – reference: Haaland, A.; Martinsen, K.-G.; Swang, O.; Volden, H. V.; Booij, A. S.; Konings, R. J. M. J Chem Soc Dalton Trans 1995, 185. – reference: te Velde, G.; Baerends, E. J. J Comp Phys 1992, 99, 84. – reference: Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200. – reference: Engel, E.; Dreizler, R. M. Topics Curr Chem 1996, 181, 1. – reference: Scheiner, A. C.; Baker, J.; Andzelm, J. W. J Comput Chem 1997, 18, 775. – reference: Di Bella, S.; Gulino, A.; Lanza, G.; Fragalà, I.; Marks, T. J. Organometallics 1993, 12, 3326. – reference: Kushto, G. P.; Souter, P. F.; Andrews, L. J Chem Phys 1998, 108, 7121. – reference: Cowan, R. D.; Griffin, D. C. J Opt Soc Am 1976, 66, 1010. – reference: Gulino, A.; Di Bella, S.; Fragalà, I.; Casarin, M.; Seyam, A. M.; Marks, T. J. Inorg Chem 1993, 32, 3873. – reference: Knappe, P.; Rösch, N. J Chem Phys 1990, 92, 1153. – reference: Perdew, J.; Wang, Y. Phys Rev B 1992, 45, 13244. – reference: van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1993, 99, 4597. – reference: Hehre, W. J.; Radom, L.; von Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986. – reference: Gulino, A.; Ciliberto, E.; Di Bella, S.; Fragalà, I.; Seyam, A. M.; Marks, T. J. Organometallics 1992, 11, 3248. – reference: Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J Chem Phys 1993, 98, 5612. – reference: Atoji, M.; McDermott, M. J. Acta Crystallogr 1970, B26, 1540. – reference: Hess, B. A. Phys Rev A 1986, 33, 3742. – reference: Dyall, K. G. J Chem Phys 1997, 106, 9618. – reference: Onoe, J.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Adachi, H.; Takeuchi, K. Inorg Chem 1997, 36, 1934. – reference: Foldy, L.; Wouthuysen, S. A. Phys Rev 1950, 78, 29. – reference: Ciliberto, E.; Di Bella, S.; Gulino, A.; Fragalà, I.; Petersen, J. L.; Marks, T. J. Organometallics 1993, 11, 1727. – reference: Hargittai, M. Coord Chem Rev 1988, 91, 35. – reference: Baerends, E. J.; Ros, P. Chem Phys 1973, 2, 52. – reference: Pyykkö, P. In S. Wilson (Ed.) The Effect of Relativity on Atoms, Molecules, and the Solid State; Plenum: New York, 1991; p. 1. – reference: Rohlfing, C. M.; Hay, P. J. J Chem Phys 1985, 83, 4641. – reference: Dolg, M.; Stoll, H. In K. A. Gschneider and L. Eyring (Eds.) Handbook of Chemistry and Physics of Rare Earths, Vol. 22; Elsevier: Amsterdam, 1996; p. 607. – reference: Perdew, J. Phys Rev B 1986, 33, 8822. – reference: Rosen, A.; Ellis, D. E. Chem Phys Lett 1974, 27, 595. – reference: Bartlett, R. J. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part II; World Scientific: Singapore, 1995; p. 991. – reference: Hess, B. A. Ber Bunsenges Phys Chem 1997, 101, 1. – reference: Engel, E.; Keller, S.; Dreizler, R. M. Phys Rev A 1996, 53, 1367. – reference: Dolg, M.; Fulde, P.; Stoll, H.; Preuss, H.; Chang, A.; Pitzer, R. M. Chem Phys 1995, 195, 71. – reference: Breidung, J.; Thiel, W.; Komornicki, A. Inorg Chem 1991, 30, 1067. – reference: Snijders, J. G.; Baerends, E. J.; Ros, P. Mol Phys 1979, 38, 1909. – reference: Schreckenbach, G.; Ziegler, T. Int J Quantum Chem 1996, 60, 753. – reference: Mayer, M.; Häberlen, O. D.; Rösch, N. Phys Rev A 1996, 54, 4775. – reference: Guest, M. F.; Apra, E.; Bernholdt, D. E.; Fruchtl, H. A.; Harrison, R. J.; Kendall, R. A.; Kutteh, R. A.; Long, X; Nicholas, J. B.; Nichols, G. J. A.; Taylor, H. L.; Wong, A. T.; Fann, G. I.; Littlefield, G. J.; Nieplocha, J. Future Gen Comput Syst 1996, 12, 273. – reference: Head-Gordon, M. J Phys Chem 1996, 100, 13213. – reference: Rosen, A.; Ellis, D. E. J Chem Phys 1975, 62, 3039. – reference: Ivanov, S. B.; Mikhailov, Y. N.; Kuznetsov, V. G.; Davidovich, R. l. J Struct Chem 1981, 22, 302. – reference: Dirac, P. A. M. Proc R Soc Lond (Series A) 1928, 117, 610. – reference: Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int J Quantum Chem 1988, 33, 87. – reference: Nguyen, Q. D.; Bkouche-Waksman, M.; Walewski, M.; Caceres, D. Bull Soc Chim Fr 1984, 129. – reference: Chong, D. P. (Ed.) Recent Advances in Density Functional Methods; World Scientific: Singapore, 1995. – reference: Ramana, M. V.; Rajagopal, A. K. Phys Rev A 1981, 24, 1689. – reference: Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51. – reference: Wood, J. H.; Boring, A. M. Phys Rev B 1978, 18, 2701. – reference: Ellis, D. E. In A. J. Freeman and G. H. Lander (Eds.) Handbook of Chemistry and Rare Earths, Vol. 2; Elsevier: Amsterdam, 1985; p. 1. – reference: Challacombe, M.; Schwegler, E. J Chem Phys 1997, 106, 5526. – reference: Casida, M. E. In D. P. Chong (Ed.) Recent Advances in Density Functional Theory; World Scientific: Singapore, 1995; p. 155. – reference: Dolg, M. In P. R. v. Schleyer (Ed.) Encyclopedia of Computational Chemistry; Wiley: New York, 1998. – reference: Pyykkö, P.; Li, J.; Runeberg, N. J Phys Chem 1994, 98, 4809. – reference: Pershina, V. G.; Ionova, G. V.; Suraeva, N. I. Russian J Inorg Chem 1990, 35, 1178. – reference: Pauli, W. Z Phys 1927, 43, 601. – reference: Schreckenbach, G.; Ziegler, T. Theor Chem Acc 1998, 99, 71. – reference: Onoe, J. J Phys Soc Jpn 1997, 66, 2328. – reference: Onoe, J.; Takeuchi, K.; Nakamatsu, H.; Mukoyama, T.; Sekine, R.; Kim, B. I.; Adachi, H. J Chem Phys 1993, 99, 6810. – reference: Wolff, S. K.; Ziegler, T.; van Lenthe, E.; Baerends, E. J. J Chem Phys (submitted). – reference: Souter, P. F.; Andrews, L. J Mol Struct (Theochem) 1997, 412, 161. – reference: Russo, T. V.; Martin, R. L.; Hay, P. J.; Rappé, A. K. J Chem Phys 1995, 102, 9315. – reference: Malli, G. L.; Styszynski, J. J Chem Phys 1996, 104, 1012. – reference: Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. – reference: Dirac, P. A. M. Proc R Soc Lond (Series A) 1928, 118, 351. – reference: Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J Phys Chem 1989, 93, 3050. – reference: Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J Am Chem Soc 1995, 117, 1851. – reference: Raghavachari, K.; Anderson, J. B. J Phys Chem 1996, 100, 12960. – reference: Vernoijs, P.; Snijders, P. G.; Baerends, E. J. Slater Type Basis Functions for the Whole Periodic System [in Dutch], Internal Report; Department of Theoretical Chemistry, Free University, Amsterdam, 1981. – reference: Kaltsoyannis, N. J Alloys Compd 1998, 271, 859. – reference: Balasubramanian, K. In K. A. Gschneider, L. Eyring, G. R. Choppin, and G. H. Lander (Eds.) Handbook of Chemistry and Physics of Rare Earths, Vol. 18; Elsevier: Amsterdam, 1994; p. 29. – reference: Cornehl, H. H.; Heinemann, C.; Marcalo, A.; Pires de Matos, A.; Schwarz, H. Angew Chem Int Ed Engl 1996, 35, 891. – reference: van Leeuwen, R.; van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J Chem Phys 1994, 101, 1271. – reference: Souter, P. F.; Kushto, G. P.; Andrews, L.; Neurock, M. J Am Chem Soc 1997, 119, 1682. – reference: Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method [in Dutch], Internal Report; Department of Theoretical Chemistry, Free University, Amsterdam, 1984. – reference: Kushto, G. P.; Souter, P. F.; Andrews, L. J Chem Phys 1997, 106, 5894. – reference: Ohwada, K. Spectrochim Acta 1975, 31A, 973. – reference: Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Int J Quantum Chem 1991, 40, 829. – reference: Ionova, G. V.; Pershina, V. G.; Suraeva, N. I. Russian J Inorg Chem 1991, 36, 175. – reference: Jamorski, C.; Casida, M. E.; Salahub, D. R. J Chem Phys 1996, 104, 5134. – reference: Jacobsen, H.; Bérces, A.; Swerhone, D.; Ziegler, T. Comput Phys Commun 1997, 100, 263. – reference: McWeeny, R. Methods of Molecular Quantum Mechanics, 2nd Ed.; Academic: London, 1989. – reference: Dolg, M.; Fulde, P. Chem Eur J 1998, 4, 200. – reference: Schreckenbach, G.; Li, J.; Ziegler, T. Int J Quantum Chem 1995, 56, 477. – reference: Roussel, P.; Scott, P. J Am Chem Soc 1998, 120, 1070. – reference: Vanquickenborne, L. G.; Renders, A.; Pierloot, K.; Devoghel, D.; Görller-Walrand, C. Eur J Solid State Inorg Chem 1991, 28, 209. – reference: Snijders, J. G.; Baerends, E. J. Mol Phys 1978, 36, 1789. – reference: Person, W. B.; Kim, K. C.; Campbell, M.; Dewey, H. J. J Chem Phys 1986, 85, 5524. – reference: Ziegler, T. Chem Rev 1991, 91, 651. – reference: Almlöf, J.; Gropen, O. In K. B. Lipkowitz and D. B. Boyd (Eds.) Reviews in Computational Chemistry; Verlag Chemie: Weinheim, 1996; p. 203. – reference: Rösch, N.; Häberlen, O. D. J Chem Phys 1992, 96, 6322. – reference: Dewey, H. J.; Barefield, E., II; Rice, W. W. J Chem Phys 1986, 84, 684. – reference: Russo, T. V.; Martin, R. L.; Hay, P. J. J Chem Phys 1995, 102, 8023. – reference: Moss, R. E. Advanced Molecular Quantum Mechanics; Chapman and Hall: London, 1973. – reference: Nasluzow, V. A.; Rösch, N. Chem Phys 1996, 210, 413. – reference: Denning, R. G. Struct Bonding (Berl) 1992, 79, 215. – reference: Guo, T.; Diener, M. D.; Chai, Y.; Alford, M. J.; Haufler, R. E.; McClure, S. E.; Ohno, T.; Weaver, J. E.; Scuseria, G. E.; Smalley, R. E. Science 1992, 257, 1661. – reference: Chang, A. H. H.; Zhao, K.; Ermler, W. C.; Pitzer, R. M. J Alloys Compd 1994, 213/214, 191. – reference: Kaltsoyannis, N.; Bursten, B. E. Inorg Chem 1997, 34, 2735. – reference: Schreckenbach, G.; Hay, P. J.; Martin, R. L. Inorg Chem 1998, 37, 4442. – reference: Gál, M.; Goggin, P. L.; Mink, J. Spectrotchim Acta 1992, 48A, 121. – reference: Fogarasi, G.; Zhou, X. F.; Taylor, P. W.; Pulay, P. J Am Chem Soc 1992, 114, 8191. – reference: Kaltsoyannis, N. J Chem Soc Dalton Trans, 1997, 1. – reference: Souter, P. F.; Kushto, G. P.; Andrews, L.; Neurock, M. J Phys Chem A 1997, 191, 1287. – reference: Baerends, E. J.; Gritsenko, O. V. J Phys Chem A 1997, 101, 5383. – reference: Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishchikov, S. F. In K. B. Lipkowitz, and D. B. Boyd (Eds.) Reviews in Computational Chemistry; Verlag Chemie: Weinheim, 1996; p. 63. – reference: Douglas, M.; Kroll, N. M. Ann Phys (NY) 1974, 82, 89. – reference: Schreckenbach, G.; Wolff, S. K; Ziegler, T. In J. C. Facelli, and A. de Dios, Eds.; Modelling Chemical Shifts ( ACS Symposium Series) American Chemical Society: Washington, DC, 1999 (submitted). – reference: Becke, A. D. Phys Rev A 1988, 38, 3098. – reference: Garg, C. L.; Narasimham, K. V. Spectrochim Acta 1971, A27, 863. – reference: T. V. Russo, R. L. Martin, and P. J. Hay, J Phys Chem, 1995, 99, 17085. – reference: Liu, W.; Dolg, M.; Fulde, P. J Chem Phys 1997, 107, 3548. – reference: Kaltsoyannis, N.; Scott, P. Chem Commun 1998, 1665. – reference: Kohn, W.; Sham, L. J Phys Rev 1965, 140, A1133. – reference: Slater, J. C. Phys Rev 1951, 81, 385. – reference: Pershina, V. G. Chem Rev 1996, 96, 1977. – reference: Bérces, A. J Phys Chem 1996, 100, 16538. – reference: Pyykkö, P. Chem Rev 1988, 88, 563. – reference: Brown, D. R.; Chippindale, A. M.; Denning, R. G. Acta Crystallogr 1996, C52, 1164. – reference: Cundari, T. R.; Benson, M. T.; Lutz, M. L.; Sommerer, S. O. In K. B. Lipkowitz, and D. B. Boyd (Eds.) Reviews in Computational Chemistry; Verlag Chemie: Weinheim, 1996; p. 145. – reference: de Jong, W. A.; Nieuwpoort, W. C. Int J Quantum Chem 1996, 58, 203. – reference: Pratt, L. R.; Tawa, G. J.; Hummer, G.; Garcia, A. E.; Corcelli, S. A. Int J Quantum Chem 1997, 64, 121. – reference: Schlegel, H. B. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part I; World Scientific: Singapore, 1995; p. 459. – reference: Pepper, M.; Bursten, B. E. Chem Rev 1991, 91, 719. – reference: Corcelli, S. A.; Kress, J. D.; Pratt, L. R.; Tawa, G. J. In L. Hunter and T. E. Klein (Eds.) Pacific Symposium on Biocomputing '96; World Scientific: Singapore, 1996; p. 142. – reference: Schwegler, E.; Challacombe, M.; Head-Gordon, M. J Chem Phys 1997, 106, 9708. – reference: Nguyen, Q. D. Bull Soc Chim Fr 1968, 3976. – reference: Bhattacharjee, M.; Chaudhuri, M. K.; Mandal, G. C.; Srinivas, P. J. Chem Soc Dalton Trans 1994, 2693. – reference: van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J Chem Phys 1996, 105, 6505. – reference: Malli, G. L.; Styszynski, J. J Chem Phys 1994, 101, 10736. – reference: Li, J.; Bursten, B. E. J Am Chem Soc 1998, 120 (in press). – reference: Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864. – reference: Cayton, R. H.; Novogradac, K. J.; Bursten, B. E. Inorg Chem 1991, 30, 2265. – reference: Harada, M.; Fujii, Y.; Sakamaki, S.; Tomiyasu, H. Bull Chem Soc Jpn 1992, 65, 3022. – reference: Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Topics Curr Chem 1996, 181, 1. – reference: Nash, C. S.; Bursten, B. E.; Ermler, W. C. J Chem Phys 1997, 106, 5133. – reference: Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In D. R. Yarkony (Ed.) Modern Electronic Structure Theory, Part I; World Scientific: Singapore, 1995; p. 152. – reference: Malli, G. L. Can J Chem 1992, 70, 421. – reference: Weinstock, B.; Goodman, G. L. Adv Chem Phys 1965, 9, 169. – volume: B26 start-page: 1540 year: 1970 publication-title: Acta Crystallogr – volume: 81 start-page: 385 year: 1951 publication-title: Phys Rev – volume: 15 start-page: 27 year: 1990 publication-title: Z Phys D – volume: 64 start-page: 63 year: 1997 publication-title: Int J Quantum Chem – volume: 33 start-page: 3742 year: 1986 publication-title: Phys Rev A – volume: 12 start-page: 273 year: 1996 publication-title: Future Gen Comput Syst – year: 1989 – volume: 37 start-page: 785 year: 1988 publication-title: Phys Rev B – start-page: 185 year: 1995 publication-title: J Chem Soc Dalton Trans – volume: 61 start-page: 3571 year: 1974 publication-title: J Chem Phys – volume: 3 start-page: 297 year: 1974 publication-title: Cryst Struct Commun – start-page: 152 year: 1995 – volume: 92 start-page: 1153 year: 1990 publication-title: J Chem Phys – start-page: 1665 year: 1998 publication-title: Chem Commun – volume: 2 start-page: 1 year: 1985 – volume: C52 start-page: 1164 year: 1996 publication-title: Acta Crystallogr – volume: 100 start-page: 10936 year: 1996 publication-title: J Phys Chem – volume: 136 start-page: B864 year: 1964 publication-title: Phys Rev – volume: 66 start-page: 2328 year: 1997 publication-title: J Phys Soc Jpn – year: 1990 – volume: 107 start-page: 3548 year: 1997 publication-title: J Chem Phys – volume: 101 start-page: 2550 year: 1979 publication-title: J Am Chem Soc – volume: 120 year: 1998 publication-title: J Am Chem Soc – volume: 100 start-page: 247 year: 1997 publication-title: Comput Phys Commun – volume: 20 start-page: 2698 year: 1965 publication-title: Acta Chem Scand – volume: 96 start-page: 6320 year: 1992 publication-title: J Chem Phys – volume: 36 year: 1978 publication-title: Mol Phys – volume: C52 start-page: 279 year: 1996 publication-title: Acta Crystallogr – volume: 48A start-page: 121 year: 1992 publication-title: Spectrotchim Acta – volume: 107 start-page: 8554 year: 1997 publication-title: J Chem Phys – volume: 70 start-page: 421 year: 1992 publication-title: Can J Chem – volume: 99 start-page: 17085 year: 1995 publication-title: J Phys Chem – volume: 106 start-page: 9618 year: 1997 publication-title: J Chem Phys – volume: 33 start-page: 87 year: 1988 publication-title: Int J Quantum Chem – volume: 60 start-page: 753 year: 1996 publication-title: Int J Quantum Chem – volume: 101 start-page: 6829 year: 1994 publication-title: J Chem Phys – start-page: 305 year: 1995 – volume: 31A start-page: 973 year: 1975 publication-title: Spectrochim Acta – volume: 99 start-page: 10181 year: 1995 publication-title: J Chem Phys – volume: 74 start-page: 1271 year: 1981 publication-title: J Chem Phys – year: 1973 – volume: 57 start-page: 281 year: 1996 publication-title: Int J Quantum Chem – volume: 20 start-page: 160 year: 1974 publication-title: Acta Crystallogr – volume: 36 start-page: 4676 year: 1997 publication-title: Inorg Chem – volume: 191 start-page: 1287 year: 1997 publication-title: J Phys Chem A – volume: 9 start-page: 169 year: 1965 publication-title: Adv Chem Phys – volume: 83 start-page: 4641 year: 1985 publication-title: J Chem Phys – volume: 22 start-page: 607 year: 1996 – year: 1984 – volume: 35 start-page: 2036 year: 1996 publication-title: Inorg Chem – volume: 29 start-page: 311 year: 1986 publication-title: Int J Quantum Chem – volume: 34 start-page: 2735 year: 1997 publication-title: Inorg Chem – start-page: 3976 year: 1968 publication-title: Bull Soc Chim Fr – year: 1967 – volume: 58 start-page: 147 year: 1997 publication-title: Int J Quantum Chem – volume: 31 start-page: 1978 year: 1992 publication-title: Inorg Chem – year: 1995 – volume: 71 start-page: 1767 year: 1979 publication-title: J Chem Phys – volume: 101 start-page: 10736 year: 1994 publication-title: J Chem Phys – volume: 100 start-page: 263 year: 1997 publication-title: Comput Phys Commun – volume: 35 start-page: 4694 year: 1996 publication-title: Inorg Chem – volume: 30 start-page: 2671 year: 1991 publication-title: Inorg Chem – volume: 196 start-page: 636 year: 1992 publication-title: Chem Phys Lett – volume: 8023 start-page: 102 year: 1995 publication-title: J Chem Phys – volume: 106 start-page: 9708 year: 1997 publication-title: J Chem Phys – volume: C44 start-page: 638 year: 1988 publication-title: Acta Crystallogr – volume: 66 start-page: 1010 year: 1976 publication-title: J Opt Soc Am – volume: 153 start-page: 76 year: 1988 publication-title: Chem Phys Lett – volume: 213/214 start-page: 196 year: 1994 publication-title: J Alloys Compd – volume: 4 start-page: 200 year: 1998 publication-title: Chem Eur J – volume: 18 start-page: 2701 year: 1978 publication-title: Phys Rev B – volume: 271 start-page: 51 year: 1996 publication-title: Science – volume: 100 start-page: 4798 year: 1996 publication-title: J Phys Chem – volume: 40 start-page: 829 year: 1991 publication-title: Int J Quantum Chem – volume: 412 start-page: 161 year: 1997 publication-title: J Mol Struct (Theochem) – volume: 61 start-page: 899 year: 1997 publication-title: Int J Quantum Chem – volume: 82 start-page: 89 year: 1974 publication-title: Ann Phys (NY) – volume: 528 start-page: 19 year: 1997 publication-title: J Organomet Chem – volume: 119 start-page: 1682 year: 1997 publication-title: J Am Chem Soc – start-page: 142 year: 1996 – volume: 195 start-page: 71 year: 1995 publication-title: Chem Phys – volume: 58 start-page: 1200 year: 1980 publication-title: Can J Phys – volume: 213/214 start-page: 191 year: 1994 publication-title: J Alloys Compd – volume: 27 start-page: 595 year: 1974 publication-title: Chem Phys Lett – year: 1997 – volume: 106 start-page: 5133 year: 1997 publication-title: J Chem Phys – volume: 20 start-page: 611 year: 1990 publication-title: J Crystallogr Spectrosc Res – volume: 94 start-page: 5004 year: 1991 publication-title: J Chem Phys – volume: 40 start-page: 11 year: 1987 publication-title: Phys Today – volume: 91 start-page: 719 year: 1991 publication-title: Chem Rev – volume: 15 start-page: 205 year: 1996 publication-title: Organometallics – volume: S22 start-page: 173 year: 1988 publication-title: Int J Quantum Chem Symp – year: 1996 – volume: 11 start-page: 3248 year: 1992 publication-title: Organometallics – volume: 118 start-page: 351 year: 1928 publication-title: Proc R Soc Lond (Series A) – start-page: 991 year: 1995 – volume: 19 start-page: 669 year: 1995 publication-title: New J Chem – volume: 45 start-page: 13244 year: 1992 publication-title: Phys Rev B – volume: 56 start-page: 477 year: 1995 publication-title: Int J Quantum Chem – volume: 64 start-page: 3081 year: 1976 publication-title: J Chem Phys – start-page: 129 year: 1984 publication-title: Bull Soc Chim Fr – volume: 114 start-page: 2736 year: 1992 publication-title: J Am Chem Soc – volume: 119 start-page: 9021 year: 1997 publication-title: J Am Chem Soc – volume: 65 start-page: 565 year: 1997 publication-title: Int J Quantum Chem – volume: 73 start-page: 743 year: 1995 publication-title: Can J Chem – volume: 117 start-page: 1851 year: 1995 publication-title: J Am Chem Soc – year: 1981 – volume: 95 start-page: 25 year: 1995 publication-title: Chem Rev – volume: 26 start-page: 483 year: 1982 publication-title: Atom Nucl Data Tables – volume: 30 start-page: 1069 year: 1991 publication-title: Angew Chem Int Ed Engl – volume: 97 start-page: 11673 year: 1993 publication-title: J Phys Chem – volume: 117 start-page: 486 year: 1995 publication-title: J Am Chem Soc – volume: 38 start-page: 3098 year: 1988 publication-title: Phys Rev A – volume: 54 start-page: 4775 year: 1996 publication-title: Phys Rev A – volume: 98 start-page: 4809 year: 1994 publication-title: J Phys Chem – start-page: 203 year: 1996 – volume: 109 start-page: 3875 year: 1998 publication-title: J Chem Phys – volume: 38 start-page: 1909 year: 1979 publication-title: Mol Phys – year: 1998 – volume: 91 start-page: 35 year: 1988 publication-title: Coord Chem Rev – volume: 108 start-page: 7121 year: 1998 publication-title: J Chem Phys – year: 1986 – volume: 235 start-page: 382 year: 1995 publication-title: Chem Phys Lett – volume: 256 start-page: 454 year: 1996 publication-title: Chem Phys Lett – volume: 71 start-page: 1713 year: 1993 publication-title: Can J Chem – volume: 18 start-page: 29 year: 1994 – volume: 18 start-page: 775 year: 1997 publication-title: J Comput Chem – volume: 102 start-page: 3565 year: 1998 publication-title: J Phys Chem A – volume: 43 start-page: 601 year: 1927 publication-title: Z Phys – start-page: 2693 year: 1994 publication-title: Chem Soc Dalton Trans – start-page: 155 year: 1995 – volume: 101 start-page: 1 year: 1997 publication-title: Ber Bunsenges Phys Chem – volume: 37 start-page: 4442 year: 1998 publication-title: Inorg Chem – start-page: 183 year: 1995 publication-title: J Chem Soc Chem Commun – volume: 108 start-page: 4439 year: 1998 publication-title: J Chem Phys – volume: 181 start-page: 1 year: 1996 publication-title: Topics Curr Chem – volume: 106 start-page: 5894 year: 1997 publication-title: J Chem Phys – year: 1987 – volume: 54 start-page: 231 year: 1983 publication-title: Adv Chem Phys – volume: 99 year: 1995 publication-title: J Phys Chem – volume: 117 start-page: 610 year: 1928 publication-title: Proc R Soc Lond (Series A) – volume: 104 start-page: 1012 year: 1996 publication-title: J Chem Phys – volume: 261 start-page: 335 year: 1996 publication-title: Chem Phys Lett – volume: 98 start-page: 5612 year: 1993 publication-title: J Chem Phys – start-page: 1022 year: 1995 – volume: 24 start-page: 1689 year: 1981 publication-title: Phys Rev A – volume: 64 start-page: 121 year: 1997 publication-title: Int J Quantum Chem – year: 1992 – volume: 2 start-page: 41 year: 1973 publication-title: Chem Phys – volume: C9 year: 1979 – volume: 57 start-page: 2556 year: 1998 publication-title: Phys Rev A – volume: 79 start-page: 215 year: 1992 publication-title: Struct Bonding (Berl) – volume: 253 start-page: 268 year: 1996 publication-title: Chem Phys Lett – volume: 100 start-page: 12960 year: 1996 publication-title: J Phys Chem – volume: 99 start-page: 6810 year: 1993 publication-title: J Chem Phys – volume: 33 start-page: 1365 year: 1971 publication-title: J Inorg Nucl Chem – volume: 106 start-page: 5526 year: 1997 publication-title: J Chem Phys – volume: 2 start-page: 52 year: 1973 publication-title: Chem Phys – volume: 78 start-page: 29 year: 1950 publication-title: Phys Rev – volume: 112 start-page: 7803 year: 1990 publication-title: J Am Chem Soc – volume: 57 start-page: 1721 year: 1998 publication-title: Phys Rev A – volume: 96 start-page: 6322 year: 1992 publication-title: J Chem Phys – volume: 109 start-page: 895 year: 1998 publication-title: J Chem Phys – volume: 25 start-page: 185 year: 1984 publication-title: Int J Quantum Chem – volume: A27 start-page: 863 year: 1971 publication-title: Spectrochim Acta – volume: 37 start-page: 1067 year: 1998 publication-title: Inorg Chem – volume: 36 start-page: 175 year: 1991 publication-title: Russian J Inorg Chem – volume: 109 start-page: 131 year: 1985 publication-title: Inorg Chim Acta – volume: 62 start-page: 3039 year: 1975 publication-title: J Chem Phys – volume: 1993 start-page: 5648 publication-title: J Chem Phys – volume: 81 start-page: 139 year: 1991 publication-title: Theor Chim Acta – volume: 114 start-page: 8191 year: 1992 publication-title: J Am Chem Soc – volume: 11 start-page: 1727 year: 1993 publication-title: Organometallics – start-page: 31 year: 1992 publication-title: Inorg Chem – volume: 271 start-page: 859 year: 1998 publication-title: J Alloys Compd – volume: 99 start-page: 4597 year: 1993 publication-title: J Chem Phys – volume: 33 start-page: 8822 year: 1986 publication-title: J. Phys Rev B – volume: 210 start-page: 413 year: 1996 publication-title: Chem Phys – volume: 88 start-page: 563 year: 1988 publication-title: Chem Rev – volume: 140 start-page: A1133 year: 1965 publication-title: J Phys Rev – volume: 84 start-page: 684 year: 1986 publication-title: J Chem Phys – year: 1971 – volume: 199 start-page: 491 year: 1992 publication-title: Chem Phys Lett – start-page: 101 year: 1997 publication-title: J Phys Chem A – publication-title: J Chem Phys – volume: 22 start-page: 302 year: 1981 publication-title: J Struct Chem – volume: 101 start-page: 5383 year: 1997 publication-title: J Phys Chem A – start-page: 96 year: 1996 publication-title: Chem Rev – volume: 28 start-page: 209 year: 1991 publication-title: Eur J Solid State Inorg Chem – start-page: 342 year: 1996 – start-page: 459 year: 1995 – volume: 120 start-page: 1070 year: 1998 publication-title: J Am Chem Soc – volume: 91 start-page: 651 year: 1991 publication-title: Chem Rev – volume: 85 start-page: 5524 year: 1986 publication-title: J Chem Phys – volume: 93 start-page: 3050 year: 1989 publication-title: J Phys Chem – volume: 102 start-page: 9315 year: 1995 publication-title: J Chem Phys – volume: 53 start-page: 1367 year: 1996 publication-title: Phys Rev A – volume: 100 start-page: 7535 year: 1994 publication-title: J Chem Phys – volume: 101 start-page: 1271 year: 1994 publication-title: J Chem Phys – volume: 100 start-page: 13213 year: 1996 publication-title: J Phys Chem – volume: 67 start-page: 207 year: 1997 publication-title: Atom Nucl Data Tables – volume: 99 start-page: 71 year: 1998 publication-title: Theor Chem Acc – start-page: 145 year: 1996 – volume: 100 start-page: 16538 year: 1996 publication-title: J Phys Chem – volume: 257 start-page: 1661 year: 1992 publication-title: Science – volume: 102 start-page: 3773 year: 1998 publication-title: J Phys Chem A – volume: 94 start-page: 4790 year: 1991 publication-title: J Chem Phys – volume: 101 start-page: 6829 year: 1993 publication-title: J Chem Phys – volume: 39 start-page: 6016 year: 1989 publication-title: Phys Rev A – volume: 36 start-page: 1934 year: 1997 publication-title: Inorg Chem – volume: 31 start-page: 577 year: 1992 publication-title: Inorg Chem – volume: 99 start-page: 84 year: 1992 publication-title: J Comp Phys – volume: 1993 start-page: 12 year: 3326 publication-title: Organometallics – volume: 25 start-page: 1314 year: 1980 publication-title: Russian J Inorg Chem – volume: 30 start-page: 2265 year: 1991 publication-title: Inorg Chem – volume: 104 start-page: 5134 year: 1996 publication-title: J Chem Phys – volume: 35 start-page: 891 year: 1996 publication-title: Angew Chem Int Ed Engl – volume: 182 start-page: 41 year: 1996 publication-title: Topics Curr Chem – volume: 34 start-page: 553 year: 1929 publication-title: Phys Rev A – volume: 26 start-page: 4346 year: 1987 publication-title: Inorg Chem – volume: 217 start-page: 61 year: 1994 publication-title: Chem Phys Lett – volume: 65 start-page: 3022 year: 1992 publication-title: Bull Chem Soc Jpn – publication-title: Inorg Chem – volume: 30 start-page: 1067 year: 1991 publication-title: Inorg Chem – volume: 32 start-page: 3873 year: 1993 publication-title: Inorg Chem – volume: C8 year: 1980 – start-page: 63 year: 1996 – start-page: 1 year: 1991 – volume: 1 start-page: 7 year: 1995 publication-title: Chem Eur J – volume: 113 start-page: 552 year: 1991 publication-title: J Am Chem Soc – start-page: 1 year: 1997 publication-title: J Chem Soc Dalton Trans – volume: 101 start-page: 7128 year: 1997 publication-title: J Phys Chem A – volume: 105 start-page: 6505 year: 1996 publication-title: J Chem Phys – volume: 35 start-page: 1178 year: 1990 publication-title: Russian J Inorg Chem – volume: 96 start-page: 75 year: 1997 publication-title: Theor Chem Acc – volume: 58 start-page: 203 year: 1996 publication-title: Int J Quantum Chem – volume: 42 start-page: 243 year: 1980 publication-title: J Inorg Nucl Chem – year: 1999 – volume: 34 start-page: 553 year: 1929 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB45 publication-title: Phys Rev A doi: 10.1103/PhysRev.34.553 – volume: 42 start-page: 243 year: 1980 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB216 publication-title: J Inorg Nucl Chem doi: 10.1016/0022-1902(80)80248-X – volume: 101 start-page: 6829 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB114 publication-title: J Chem Phys doi: 10.1063/1.468311 – volume: 94 start-page: 4790 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB197 publication-title: J Chem Phys doi: 10.1063/1.460563 – volume: 15 start-page: 27 year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB52 publication-title: Z Phys D doi: 10.1007/BF01436910 – volume-title: Encyclopedia of Computational Chemistry year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB40 – volume: 107 start-page: 3548 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB125 publication-title: J Chem Phys – volume: 191 start-page: 1287 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB155 publication-title: J Phys Chem A doi: 10.1021/jp962863d – volume: 33 start-page: 87 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB182 publication-title: Int J Quantum Chem doi: 10.1002/qua.560330204 – volume: 98 start-page: 4809 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB158 publication-title: J Phys Chem doi: 10.1021/j100069a007 – volume: 35 start-page: 891 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB132 publication-title: Angew Chem Int Ed Engl doi: 10.1002/anie.199608911 – volume-title: Reviews in Computational Chemistry year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB15 – volume: 412 start-page: 161 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB238 publication-title: J Mol Struct (Theochem) doi: 10.1016/S0022-2860(97)00068-9 – volume: 18 start-page: 29 volume-title: Handbook of Chemistry and Physics of Rare Earths year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB41 – volume: 22 start-page: 607 volume-title: Handbook of Chemistry and Physics of Rare Earths year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB42 – volume: 11 start-page: 3248 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB135 publication-title: Organometallics doi: 10.1021/om00046a022 – year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB151 – ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB105 publication-title: J Chem Phys – ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB176 – volume: 106 start-page: 5526 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB243 publication-title: J Chem Phys doi: 10.1063/1.473575 – year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB69 – volume: 67 start-page: 207 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB119 publication-title: Atom Nucl Data Tables doi: 10.1006/adnd.1997.0751 – start-page: 96 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB34 publication-title: Chem Rev – volume: 101 start-page: 5383 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB12 publication-title: J Phys Chem A doi: 10.1021/jp9703768 – start-page: 991 volume-title: Modern Electronic Structure Theory, Part II year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB77 – volume: 96 start-page: 6320 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB60 publication-title: J Chem Phys doi: 10.1063/1.462625 – volume: 30 start-page: 2671 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB221 publication-title: Inorg Chem doi: 10.1021/ic00012a021 – volume: 34 start-page: 2735 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB140 publication-title: Inorg Chem doi: 10.1021/ic00114a036 – volume: 85 start-page: 5524 year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB195 publication-title: J Chem Phys doi: 10.1063/1.451564 – volume: 100 start-page: 12960 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB76 publication-title: J Phys Chem doi: 10.1021/jp953749i – volume-title: Chemical Applications of Density Functional Theory year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB11 doi: 10.1021/bk-1996-0629 – volume: 33 start-page: 8822 year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB82 publication-title: J. Phys Rev B doi: 10.1103/PhysRevB.33.8822 – volume: 40 start-page: 829 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB71 publication-title: Int J Quantum Chem doi: 10.1002/qua.560400611 – volume: 71 start-page: 1713 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB113 publication-title: Can J Chem doi: 10.1139/v93-213 – volume-title: Methods of Molecular Quantum Mechanics year: 1989 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB26 – start-page: 145 volume-title: Nonlinear Optical Materials: Theory and Modeling year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB254 doi: 10.1021/bk-1996-0628.ch008 – start-page: 155 volume-title: Recent Advances in Density Functional Theory year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB252 doi: 10.1142/9789812830586_0005 – volume: 100 start-page: 4798 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB130 publication-title: J Phys Chem doi: 10.1021/jp9525649 – volume: 153 start-page: 76 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB94 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(88)80135-0 – volume-title: Ab Initio Molecular Orbital Theory year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB177 – volume: 117 start-page: 610 year: 1928 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB43 publication-title: Proc R Soc Lond (Series A) doi: 10.1098/rspa.1928.0023 – volume: 96 start-page: 75 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB46 publication-title: Theor Chem Acc doi: 10.1007/s002140050207 – volume: 58 start-page: 147 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB74 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1996)58:2<147::AID-QUA3>3.0.CO;2-Y – volume: 26 start-page: 4346 year: 1987 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB217 publication-title: Inorg Chem doi: 10.1021/ic00273a014 – volume: 60 start-page: 753 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB101 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1996)60:3<753::AID-QUA4>3.0.CO;2-W – start-page: 305 volume-title: Methods and Techniques in Computational Chemistry METECC-95 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB178 – volume: 24 start-page: 1689 year: 1981 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB88 publication-title: Phys Rev A doi: 10.1103/PhysRevA.24.1689 – volume: 39 start-page: 6016 year: 1989 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB55 publication-title: Phys Rev A doi: 10.1103/PhysRevA.39.6016 – volume: 36 start-page: 4676 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB224 publication-title: Inorg Chem doi: 10.1021/ic970502m – volume: 88 start-page: 563 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB28 publication-title: Chem Rev doi: 10.1021/cr00085a006 – volume: 99 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB204 publication-title: J Phys Chem doi: 10.1021/j100029a019 – volume: 33 start-page: 1365 year: 1971 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB231 publication-title: J Inorg Nucl Chem doi: 10.1016/0022-1902(71)80431-1 – volume: 15 start-page: 205 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB111 publication-title: Organometallics doi: 10.1021/om950550j – volume: 29 start-page: 311 year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB169 publication-title: Int J Quantum Chem doi: 10.1002/qua.560290304 – volume: 99 start-page: 4597 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB63 publication-title: J Chem Phys doi: 10.1063/1.466059 – volume: 74 start-page: 1271 year: 1981 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB19 publication-title: J Chem Phys doi: 10.1063/1.441187 – volume: 35 start-page: 4694 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB245 publication-title: Inorg Chem doi: 10.1021/ic951428f – volume: 12 start-page: 273 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB239 publication-title: Future Gen Comput Syst doi: 10.1016/S0167-739X(97)80002-E – volume: 25 start-page: 185 year: 1984 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB50 publication-title: Int J Quantum Chem doi: 10.1002/qua.560250115 – volume: 100 start-page: 16538 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB205 publication-title: J Phys Chem doi: 10.1021/jp961383j – volume: 81 start-page: 139 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB150 publication-title: Theor Chim Acta doi: 10.1007/BF01126676 – volume: 120 start-page: 1070 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB161 publication-title: J Am Chem Soc doi: 10.1021/ja972933+ – volume: 81 start-page: 385 year: 1951 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB80 publication-title: Phys Rev doi: 10.1103/PhysRev.81.385 – volume: 95 start-page: 25 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB198 publication-title: Chem Rev doi: 10.1021/cr00033a002 – volume: 136 start-page: b864 year: 1964 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB4 publication-title: Phys Rev doi: 10.1103/PhysRev.136.B864 – volume: 53 start-page: 1367 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB90 publication-title: Phys Rev A doi: 10.1103/PhysRevA.53.1367 – volume: 91 start-page: 719 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB1 publication-title: Chem Rev doi: 10.1021/cr00005a005 – volume: 181 start-page: 1 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB38 publication-title: Topics Curr Chem doi: 10.1007/BFb0016642 – volume: 96 start-page: 6322 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB61 publication-title: J Chem Phys doi: 10.1063/1.462626 – volume: 57 start-page: 281 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB65 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U – start-page: 1665 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB160 publication-title: Chem Commun doi: 10.1039/a803833c – volume: 217 start-page: 61 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB143 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(93)E1343-F – volume: 61 start-page: 899 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB102 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1997)61:6<899::AID-QUA3>3.0.CO;2-R – volume: 37 start-page: 4442 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB167 publication-title: Inorg Chem doi: 10.1021/ic980057a – volume: 31 start-page: 1978 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB39 publication-title: Inorg Chem doi: 10.1021/ic00036a052 – start-page: 183 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB163 publication-title: J Chem Soc Chem Commun doi: 10.1039/C39950000183 – start-page: 142 volume-title: Pacific Symposium on Biocomputing '96 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB246 – volume: 25 start-page: 1314 year: 1980 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB226 publication-title: Russian J Inorg Chem – volume: 93 start-page: 3050 year: 1989 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB20 publication-title: J Phys Chem doi: 10.1021/j100345a036 – volume: 99 start-page: 71 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB107 publication-title: Theor Chem Acc doi: 10.1007/s002140050306 – volume: 96 start-page: 6322 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB57 publication-title: J Chem Phys doi: 10.1063/1.462626 – volume: 83 start-page: 4641 year: 1985 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB174 publication-title: J Chem Phys doi: 10.1063/1.449035 – volume: 9 start-page: 169 year: 1965 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB191 publication-title: Adv Chem Phys doi: 10.1002/9780470143551.ch3 – start-page: 129 year: 1984 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB233 publication-title: Bull Soc Chim Fr – volume: 18 start-page: 2701 year: 1978 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB147 publication-title: Phys Rev B doi: 10.1103/PhysRevB.18.2701 – volume: 120 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB165 publication-title: J Am Chem Soc – start-page: 152 volume-title: Modern Electronic Structure Theory, Part I year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB37 doi: 10.1142/9789812832108_0004 – volume: 119 start-page: 1682 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB153 publication-title: J Am Chem Soc doi: 10.1021/ja9630809 – volume: 45 start-page: 13244 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB84 publication-title: Phys Rev B doi: 10.1103/PhysRevB.45.13244 – volume: 37 start-page: 785 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB83 publication-title: Phys Rev B doi: 10.1103/PhysRevB.37.785 – volume: 102 start-page: 3773 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB133 publication-title: J Phys Chem A doi: 10.1021/jp9804695 – volume: 28 start-page: 209 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB134 publication-title: Eur J Solid State Inorg Chem – volume: 54 start-page: 231 year: 1983 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB89 publication-title: Adv Chem Phys – volume: 113 start-page: 552 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB149 publication-title: J Am Chem Soc doi: 10.1021/ja00002a024 – volume: 195 start-page: 71 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB124 publication-title: Chem Phys doi: 10.1016/0301-0104(94)00363-F – volume: 65 start-page: 565 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB62 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1997)65:5<565::AID-QUA21>3.0.CO;2-0 – start-page: 991 volume-title: Modern Electronic Structure Theory, Part II year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB75 doi: 10.1142/9789812832115_0003 – volume: 210 start-page: 413 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB59 publication-title: Chem Phys doi: 10.1016/0301-0104(96)00137-1 – volume: 31 start-page: 577 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB138 publication-title: Inorg Chem doi: 10.1021/ic00030a010 – volume: C52 start-page: 279 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB223 publication-title: Acta Crystallogr – volume: 3 start-page: 297 year: 1974 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB215 publication-title: Cryst Struct Commun – start-page: 2693 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB235 publication-title: Chem Soc Dalton Trans doi: 10.1039/DT9940002693 – volume: 36 year: 1978 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB16 publication-title: Mol Phys doi: 10.1080/00268977800102771 – volume-title: Amsterdam Density Functional (ADF) User Guide, Release 2.3; Scientific Computing and Modelling year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB180 – volume: 31A start-page: 973 year: 1975 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB225 publication-title: Spectrochim Acta doi: 10.1016/0584-8539(75)80161-9 – volume: 118 start-page: 351 year: 1928 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB44 publication-title: Proc R Soc Lond (Series A) doi: 10.1098/rspa.1928.0056 – volume: 107 start-page: 8554 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB87 publication-title: J Chem Phys doi: 10.1063/1.475007 – volume: 257 start-page: 1661 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB131 publication-title: Science doi: 10.1126/science.257.5077.1661 – volume: 8023 start-page: 102 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB209 publication-title: J Chem Phys – volume: 100 start-page: 10936 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB97 publication-title: J Phys Chem doi: 10.1021/jp960554h – volume: 73 start-page: 743 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB8 publication-title: Can J Chem doi: 10.1139/v95-095 – year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB179 – volume: 102 start-page: 3565 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB248 publication-title: J Phys Chem A doi: 10.1021/jp980229p – volume: 104 start-page: 5134 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB253 publication-title: J Chem Phys doi: 10.1063/1.471140 – volume-title: Advanced Quantum Mechanics year: 1967 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB24 – volume: 99 start-page: 17085 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB73 publication-title: J Phys Chem doi: 10.1021/j100047a007 – volume: 117 start-page: 486 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB175 publication-title: J Am Chem Soc doi: 10.1021/ja00106a056 – volume: 196 start-page: 636 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB145 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(92)86007-5 – volume: 32 start-page: 3873 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB136 publication-title: Inorg Chem doi: 10.1021/ic00070a018 – year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB173 – volume: 92 start-page: 1153 year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB56 publication-title: J Chem Phys doi: 10.1063/1.458177 – volume: 98 start-page: 5612 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB208 publication-title: J Chem Phys doi: 10.1063/1.464906 – volume: B26 start-page: 1540 year: 1970 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB228 publication-title: Acta Crystallogr doi: 10.1107/S0567740870004454 – volume: 181 start-page: 1 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB251 publication-title: Topics Curr Chem doi: 10.1007/BFb0016642 – volume: 101 start-page: 7128 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB126 publication-title: J Phys Chem A doi: 10.1021/jp970920c – volume: 106 start-page: 9618 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB68 publication-title: J Chem Phys doi: 10.1063/1.473860 – volume: 36 start-page: 175 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB200 publication-title: Russian J Inorg Chem – volume: 109 start-page: 3875 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB13 publication-title: J Chem Phys doi: 10.1063/1.476988 – volume: 101 start-page: 2550 year: 1979 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB202 publication-title: J Am Chem Soc doi: 10.1021/ja00504a009 – volume: 199 start-page: 491 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB58 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(92)87033-L – volume: 84 start-page: 684 year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB196 publication-title: J Chem Phys doi: 10.1063/1.450845 – start-page: 31 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB213 publication-title: Inorg Chem – volume: 54 start-page: 4775 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB67 publication-title: Phys Rev A doi: 10.1103/PhysRevA.54.4775 – year: 1987 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB18 – volume: C44 start-page: 638 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB218 publication-title: Acta Crystallogr – volume: 37 start-page: 1067 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB127 publication-title: Inorg Chem doi: 10.1021/ic9704703 – year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB164 – volume: 18 start-page: 775 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB211 publication-title: J Comput Chem doi: 10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P – start-page: 1 volume-title: The Effect of Relativity on Atoms, Molecules, and the Solid State year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB29 doi: 10.1007/978-1-4615-3702-1_1 – volume: 65 start-page: 3022 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB236 publication-title: Bull Chem Soc Jpn doi: 10.1246/bcsj.65.3022 – volume: 30 start-page: 1067 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB95 publication-title: Inorg Chem doi: 10.1021/ic00005a035 – volume: 106 start-page: 9708 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB244 publication-title: J Chem Phys doi: 10.1063/1.473833 – volume: 99 start-page: 6810 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB142 publication-title: J Chem Phys doi: 10.1063/1.465824 – volume: 99 start-page: 10181 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB122 publication-title: J Chem Phys doi: 10.1021/j100025a019 – volume-title: Modern Density Functional Theory: A Tool for Chemistry year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB9 – volume: 64 start-page: 121 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB247 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1997)64:1<121::AID-QUA12>3.0.CO;2-E – volume: 4 start-page: 200 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB33 publication-title: Chem Eur J doi: 10.1002/(SICI)1521-3765(19980210)4:2<200::AID-CHEM200>3.0.CO;2-X – volume: 101 start-page: 6829 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB112 publication-title: J Chem Phys doi: 10.1063/1.468311 – volume: 11 start-page: 1727 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB137 publication-title: Organometallics doi: 10.1021/om00040a050 – volume: 109 start-page: 895 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB104 publication-title: J Chem Phys doi: 10.1063/1.476630 – volume: 70 start-page: 421 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB115 publication-title: Can J Chem doi: 10.1139/v92-061 – volume: 528 start-page: 19 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB141 publication-title: J Organomet Chem doi: 10.1016/S0022-328X(96)06406-6 – start-page: 342 volume-title: Chemical Applications of Density Functional Theory year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB210 doi: 10.1021/bk-1996-0629.ch024 – volume-title: Relativistic Quantum Mechanics year: 1971 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB25 – start-page: 3976 year: 1968 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB230 publication-title: Bull Soc Chim Fr – volume-title: Slater Type Basis Functions for the Whole Periodic System year: 1981 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB185 – volume: 112 start-page: 7803 year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB123 publication-title: J Am Chem Soc doi: 10.1021/ja00177a055 – volume: 94 start-page: 5004 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB128 publication-title: J Chem Phys doi: 10.1063/1.460535 – year: 1973 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB172 – volume: 66 start-page: 1010 year: 1976 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB3 publication-title: J Opt Soc Am doi: 10.1364/JOSA.66.001010 – volume: 48A start-page: 121 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB212 publication-title: Spectrotchim Acta doi: 10.1016/0584-8539(92)80205-B – volume: 64 start-page: 3081 year: 1976 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB194 publication-title: J Chem Phys doi: 10.1063/1.432574 – volume: 58 start-page: 1200 year: 1980 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB79 publication-title: Can J Phys doi: 10.1139/p80-159 – volume: 20 start-page: 611 year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB219 publication-title: J Crystallogr Spectrosc Res doi: 10.1007/BF01221904 – volume: 104 start-page: 1012 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB117 publication-title: J Chem Phys doi: 10.1063/1.470825 – volume: 40 start-page: 11 year: 1987 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB27 publication-title: Phys Today – volume: 38 start-page: 3098 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB81 publication-title: Phys Rev A doi: 10.1103/PhysRevA.38.3098 – volume: A27 start-page: 863 year: 1971 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB232 publication-title: Spectrochim Acta doi: 10.1016/0584-8539(71)80165-4 – volume: 97 start-page: 11673 year: 1993 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB110 publication-title: J Phys Chem doi: 10.1021/j100147a020 – volume: 91 start-page: 651 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB7 publication-title: Chem Rev doi: 10.1021/cr00005a001 – volume: 43 start-page: 601 year: 1927 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB21 publication-title: Z Phys doi: 10.1007/BF01397326 – volume: C52 start-page: 1164 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB222 publication-title: Acta Crystallogr – volume: 20 start-page: 160 year: 1974 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB220 publication-title: Acta Crystallogr doi: 10.1107/S0365110X66000355 – volume: 82 start-page: 89 year: 1974 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB53 publication-title: Ann Phys (NY) doi: 10.1016/0003-4916(74)90333-9 – volume: 105 start-page: 6505 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB66 publication-title: J Chem Phys doi: 10.1063/1.472460 – volume: 100 start-page: 7535 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB70 publication-title: J Chem Phys doi: 10.1063/1.466847 – volume: C9 volume-title: Gmelin Handbook of Inorganic Chemistry year: 1979 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB214 – volume: 22 start-page: 302 year: 1981 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB227 publication-title: J Struct Chem doi: 10.1007/BF00745213 – volume: 1993 start-page: 5648 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB85 publication-title: J Chem Phys – start-page: 1022 volume-title: Modern Electronic Structure Theory, Part II year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB86 doi: 10.1142/9789812832115_0004 – volume: 108 start-page: 4439 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB255 publication-title: J Chem Phys doi: 10.1063/1.475855 – volume: 109 start-page: 131 year: 1985 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB234 publication-title: Inorg Chim Acta doi: 10.1016/S0020-1693(00)84553-3 – start-page: 63 volume-title: Reviews in Computational Chemistry year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB14 doi: 10.1002/9780470125854.ch2 – volume: 253 start-page: 268 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB242 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(96)00175-3 – volume: 101 start-page: 1271 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB64 publication-title: J Chem Phys doi: 10.1063/1.467819 – volume: 64 start-page: 63 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB240 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO;2-# – volume: 38 start-page: 1909 year: 1979 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB17 publication-title: Mol Phys doi: 10.1080/00268977900102941 – volume: 117 start-page: 1851 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB98 publication-title: J Am Chem Soc doi: 10.1021/ja00111a032 – year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB249 – volume: 58 start-page: 203 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB118 publication-title: Int J Quantum Chem doi: 10.1002/(SICI)1097-461X(1996)58:2<203::AID-QUA9>3.0.CO;2-1 – volume: 56 start-page: 477 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB92 publication-title: Int J Quantum Chem doi: 10.1002/qua.560560506 – volume: 57 start-page: 1721 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB47 publication-title: Phys Rev A doi: 10.1103/PhysRevA.57.1721 – year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB93 – volume: 35 start-page: 1178 year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB199 publication-title: Russian J Inorg Chem – volume: 101 start-page: 1 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB30 publication-title: Ber Bunsenges Phys Chem doi: 10.1002/bbpc.19971010102 – volume: 30 start-page: 1069 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB32 publication-title: Angew Chem Int Ed Engl doi: 10.1002/anie.199110691 – volume-title: Modelling Chemical Shifts year: 1999 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB106 – volume-title: Advanced Molecular Quantum Mechanics year: 1973 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB23 doi: 10.1007/978-94-009-5688-9 – volume: 36 start-page: 1934 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB146 publication-title: Inorg Chem doi: 10.1021/ic961237s – volume-title: Density-Functional Theory of Atoms and Molecules year: 1989 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB6 – volume: 78 start-page: 29 year: 1950 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB22 publication-title: Phys Rev doi: 10.1103/PhysRev.78.29 – volume: 2 start-page: 41 year: 1973 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB170 publication-title: Chem Phys doi: 10.1016/0301-0104(73)80059-X – volume: 271 start-page: 859 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB159 publication-title: J Alloys Compd doi: 10.1016/S0925-8388(98)00234-5 – volume: 71 start-page: 1767 year: 1979 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB201 publication-title: J Chem Phys doi: 10.1063/1.438528 – volume: 66 start-page: 2328 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB144 publication-title: J Phys Soc Jpn doi: 10.1143/JPSJ.66.2328 – volume: 35 start-page: 2036 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB237 publication-title: Inorg Chem doi: 10.1021/ic951140q – volume: 19 start-page: 669 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB139 publication-title: New J Chem – year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB166 – start-page: 1 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB36 publication-title: J Chem Soc Dalton Trans doi: 10.1039/a605473k – volume: 106 start-page: 5133 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB72 publication-title: J Chem Phys doi: 10.1063/1.473992 – volume: 102 start-page: 9315 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB96 publication-title: J Chem Phys doi: 10.1063/1.468798 – volume: 101 start-page: 10736 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB116 publication-title: J Chem Phys doi: 10.1063/1.467886 – volume-title: Fit Functions in the HFS Method year: 1984 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB186 – volume: 100 start-page: 263 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB188 publication-title: Comput Phys Commun doi: 10.1016/S0010-4655(96)00119-1 – volume: 114 start-page: 2736 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB120 publication-title: J Am Chem Soc doi: 10.1021/ja00033a068 – volume: S22 start-page: 173 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB189 publication-title: Int J Quantum Chem Symp doi: 10.1002/qua.560340821 – volume: 261 start-page: 335 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB100 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(96)00988-8 – volume: 271 start-page: 51 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB241 publication-title: Science doi: 10.1126/science.271.5245.51 – year: 1990 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB183 – volume: 26 start-page: 483 year: 1982 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB184 publication-title: Atom Nucl Data Tables doi: 10.1016/0092-640X(81)90004-8 – volume: 140 start-page: a1133 year: 1965 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB5 publication-title: J Phys Rev doi: 10.1103/PhysRev.140.A1133 – volume: 2 start-page: 1 volume-title: Handbook of Chemistry and Rare Earths year: 1985 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB51 – volume: 99 start-page: 84 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB181 publication-title: J Comp Phys doi: 10.1016/0021-9991(92)90277-6 – volume: 79 start-page: 215 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB31 publication-title: Struct Bonding (Berl) doi: 10.1007/BFb0036502 – volume: C8 volume-title: Gmelin Handbook of Inorganic Chemistry year: 1980 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB229 – volume: 62 start-page: 3039 year: 1975 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB49 publication-title: J Chem Phys doi: 10.1063/1.430892 – volume: 213/214 start-page: 196 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB121 publication-title: J Alloys Compd doi: 10.1016/0925-8388(94)90903-2 – volume: 1993 start-page: 12 year: 3326 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB109 publication-title: Organometallics – volume: 20 start-page: 2698 year: 1965 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB190 publication-title: Acta Chem Scand doi: 10.3891/acta.chem.scand.20-2698 – volume: 235 start-page: 382 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB99 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(95)00108-G – volume: 256 start-page: 454 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB250 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(96)00440-X – volume: 33 start-page: 3742 year: 1986 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB54 publication-title: Phys Rev A doi: 10.1103/PhysRevA.33.3742 – volume: 108 start-page: 7121 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB156 publication-title: J Chem Phys doi: 10.1063/1.476129 – volume: 1 start-page: 7 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB157 publication-title: Chem Eur J doi: 10.1002/chem.19950010105 – volume: 2 start-page: 52 year: 1973 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB171 publication-title: Chem Phys doi: 10.1016/0301-0104(73)80060-6 – volume: 30 start-page: 2265 year: 1991 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB148 publication-title: Inorg Chem doi: 10.1021/ic00010a009 – volume: 91 start-page: 35 year: 1988 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB192 publication-title: Coord Chem Rev doi: 10.1016/0010-8545(88)80013-4 – start-page: 203 volume-title: Reviews in Computational Chemistry year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB35 doi: 10.1002/9780470125854.ch4 – volume: 119 start-page: 9021 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB162 publication-title: J Am Chem Soc doi: 10.1021/ja971149m – volume: 100 start-page: 13213 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB78 publication-title: J Phys Chem doi: 10.1021/jp953665+ – volume: 100 start-page: 247 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB187 publication-title: Comput Phys Commun doi: 10.1016/S0010-4655(96)00120-8 – volume: 213/214 start-page: 191 year: 1994 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB129 publication-title: J Alloys Compd doi: 10.1016/0925-8388(94)90902-4 – volume: 106 start-page: 5894 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB154 publication-title: J Chem Phys doi: 10.1063/1.473254 – start-page: 185 year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB152 publication-title: J Chem Soc Dalton Trans doi: 10.1039/dt9950000185 – volume: 182 start-page: 41 year: 1996 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB206 publication-title: Topics Curr Chem doi: 10.1007/3-540-61132-0_2 – start-page: 459 volume-title: Modern Electronic Structure Theory, Part I year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB91 doi: 10.1142/9789812832108_0008 – volume: 114 start-page: 8191 year: 1992 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB203 publication-title: J Am Chem Soc doi: 10.1021/ja00047a032 – volume: 61 start-page: 3571 year: 1974 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB193 publication-title: J Chem Phys doi: 10.1063/1.1682537 – volume-title: Recent Advances in Density Functional Methods year: 1995 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB10 doi: 10.1142/2914 – volume: 27 start-page: 595 year: 1974 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB48 publication-title: Chem Phys Lett doi: 10.1016/0009-2614(74)80314-3 – ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB168 publication-title: Inorg Chem – start-page: 101 year: 1997 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB103 publication-title: J Phys Chem A – volume: 57 start-page: 2556 year: 1998 ident: 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F-BIB256 publication-title: Phys Rev A doi: 10.1103/PhysRevA.57.2556 |
| SSID | ssj0003564 |
| Score | 2.060452 |
| Snippet | The subject of this article, the application of density functional theory (DFT) to molecular systems containing actinide elements, is discussed in two parts.... |
| SourceID | crossref wiley istex |
| SourceType | Index Database Publisher |
| StartPage | 70 |
| SubjectTerms | actinide compounds density functional theory effective core potentials relativity uranyl complexes |
| Title | Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2− (X=F, Cl, OH) and AnF6 (An=U, Np, Pu) |
| URI | https://api.istex.fr/ark:/67375/WNG-4L7B1VCB-P/fulltext.pdf https://onlinelibrary.wiley.com/doi/abs/10.1002%2F%28SICI%291096-987X%2819990115%2920%3A1%3C70%3A%3AAID-JCC9%3E3.0.CO%3B2-F |
| Volume | 20 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwxV1bi9NAFB6WFdQX7-J6Yx6stNDpJjOZXKoV2uzGdtF2cbdaEBmSzARkJV16EVf_gM-Cb_46f4nnJE3XVcEXQchDAsN8kHPmzDczZ75DyIPEaOHGHKJf4mcMSxqzxBGaSTtOZaqFb_l4d_j50O2Pnb2JnGyQT9VdmFIfYr3hhiOjiNc4wONkvn0qGgoE7GAQDmDBbAMNZ7B2nqC0UYAHPSiYEHAL5QhqIvTwBZ7uYIfthWFQE7uiZbXCUU30OIsgfmOuFxKqF6fSU0KW0lPAgJjvSvs86aywt-uI21ij1ivMBrfa9mPParcrpCclziNAOTPvnUMTfjjLh4sJLbpMvlW_osxjOWotF0kr_fiLSuR_-ldXyKUVUabd0rOvkg2TXyMXwqo-3XXydQdz7xcnFKfmckeTgsOlq3pkczrNKd7ayN9qQzFzHgtIzdv0YDl7b07oNKMQ7GHKpUWKGgR8Guea_nSgTxdT-no84hPnDf_--QutTzpRk4bvmnTUbxSNu3nk0no374ybdHjcpPvLxg0yjnYPwz5bFZlgKfeCgDmp7UEgE3aW-p4WQD_91AqszMoSO3OM62SpNo52MgnRzXhcGxTBi2WWgRu7lhY3yWY-zc0tQo1MMi61H5sUuIG2Y8-VKU9iA6tUI1yzRYaVC6jjUktElarRXCm0D6YDuAqtoyrbKA4NlGcpBRZRaBEllKXCkeIq2iIPC0da9xbPjjBRz5Pq1fCpcp55Pftl2FP7gFy4x2-wf0P9A2jxfftfd3iHXCwFMWxmy7tkczFbmntA9xbJ_WJc_gBO8jMc |
| linkProvider | Wiley-Blackwell |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwxV3daxNBEF9qC9YXv8X6uQ9GEsimd7v3GY2QXHomtU1K22hAZLm73QOpXEqaiBX_AJ8FH_3n_EucuculVgVfBOEe7rhlf7AzOzO7O_sbQh7FWgkn4mD9Yi9lWNKYxZZQzDajxE6U8AwP7w7vDpzeyNoe2-MV8qm8C1PwQyw33HBm5PYaJzhuSG-esYZCBHbQD_qwYjYhDmeweB4jt5GPJz3ImOBzA_kIKiJw8QWedr_LtoPAr4gt0TAawbAiOpyFF8gaVgTH-gfd_TPyKWEX5FMQAzEP_l8krQX4ZhWBa0vYagla40bTfOoazWYJ9awAegIw5zzfGgrxw_mIOHdp4RXyrRyMIpPlqDGfxY3k4y88kf9rtK6Sy4tYmbYL5b5GVnR2nawHZYm6G-RrF9PvZ6cUvXOxqUlB55JFSbITOskoXtzI3ipNMXkea0idNOnBfPpen9JJSsHeg9eleZYa2HwaZYr-dKZPZxP6ejTkY-sN__75C62OW2GdBu_qdNir5Y3bWejQajtrjep0cFyne_PaTTIKtw6DHlvUmWAJd32fWYnpgi0TZpp4rhIQgXqJ4RupkcZmamnHShOlLWWlNhg47XKlkQcvstMUNNkxlLhFVrNJpm8Tqu045bbyIp1AeKDMyHXshMeRhoWqFo7eIINSB-RxQSciC-JoLiXKBzMCHInSkaVsJIcG0jWkBIlIlIgU0pDBUHIZbpDHuSYte4umR5ir59ry1eC5tHbcjvky6Mg9QM714zfYv6H-ATT_vvOvO3xI1nuHuztypz94cZdcKvgxTGba98jqbDrX9yH6m8UP8kn6A6kVNzY |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwxV1bi9NAFB7WXVh98S6u13mw0kLTTWYyuVQrtOnG7bq2ZddqQWRI5gKykpZuK67-AZ8F3_x1_hLPJE3XVcEXQchDAsN8kHPmzDczZ76D0INUSeolBKJfGmjLlDS2UpdKizmJYELSwA7M3eHnfW935O6N2XgNfSrvwhT6EKsNNzMy8nhtBvhU6u1T0VAgYIe9qAcLZgdouAVr57GRNgrNQY8RTAiJbeQIKjTyzQs87V7X2ouisEJ3aMNuRIMK7RArPoc2XA8Gm2FUB6faU5QV2lNAgazAY84mai3Bt6sGuLaCrZagNWI3nce-3WyWUE8KoEcAc2bi2zA2_HCWEOczWnwJfSv_RZHIctRYzNOG-PiLTOR_-lmX0cUlU8btwrWvoDWVXUXno7JA3TX0tWuS7-cn2MzNxZYmBo8Ty4Jkx3iSYXNtI3srFTap86aC1HETHy5m79UJnmgM0R7mXJznqEHEx0km8U8n-ng-wa9HAzJ235Dvn7_g6rgV13H0ro4Hu7W8cTuLPVxtZ61RHfendTxc1K6jUbzzItq1llUmLEH8MLRc4fgQyaijReBLCvwzEHZoa1unjnaV52ohlStdzSC8KZ9IZVTwEqY1-LFnS3oDrWeTTN1EWLFUEyaDRAkgB9JJfI8JkiYKlqmKemoL9UsX4NNCTIQXstGEc2Mfkw_gcWMdXtqGE2jAfZtzsAg3FuGU2zwacMLjLfQwd6RVb8nsyGTq-Yy_6j_l7r7fcV5GHT4E5Nw9foP9G-ofQPPvW_-6w_toc9iN-X6v_-w2ulCIYziWw-6g9flsoe4C9Zun9_Ih-gO_9DXu |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Density+functional+calculations+on+actinide+compounds%3A+Survey+of+recent+progress+and+application+to+%5BUO2X4%5D2%3F+%28X%3DF%2C+Cl%2C+OH%29+and+AnF6+%28An%3DU%2C+Np%2C+Pu%29&rft.jtitle=Journal+of+computational+chemistry&rft.au=Schreckenbach%2C+Georg&rft.au=Hay%2C+P.+Jeffrey&rft.au=Martin%2C+Richard+L.&rft.date=1999-01-15&rft.issn=0192-8651&rft.eissn=1096-987X&rft.volume=20&rft.issue=1&rft.spage=70&rft.epage=90&rft_id=info:doi/10.1002%2F%28SICI%291096-987X%2819990115%2920%3A1%3C70%3A%3AAID-JCC9%3E3.0.CO%3B2-F&rft.externalDBID=n%2Fa&rft.externalDocID=10_1002__SICI_1096_987X_19990115_20_1_70__AID_JCC9_3_0_CO_2_F |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0192-8651&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0192-8651&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0192-8651&client=summon |