Calculation of ionization potential and chemical hardness: A comparative study of different methods
The suitability of ab initio and density functional theory (DFT) methods for an accurate determination of ionization potential and chemical hardness is the subject of systematic analysis for a panel of molecules. Comparison of experimental ionization potential values with theoretical results indicat...
Saved in:
| Published in | International journal of quantum chemistry Vol. 109; no. 4; pp. 764 - 771 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Hoboken
Wiley Subscription Services, Inc., A Wiley Company
15.03.2009
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | The suitability of ab initio and density functional theory (DFT) methods for an accurate determination of ionization potential and chemical hardness is the subject of systematic analysis for a panel of molecules. Comparison of experimental ionization potential values with theoretical results indicates that using orbital energies obtained from the so‐called statistical average of orbital potential (SAOP) model exchange correlation potential in Koopman's theorem is an efficient method to evaluate the correct ionization potentials. Experimental ionization potential and electron affinity values have been used to calculate the absolute chemical hardness. Comparative results show that the chemical hardness values calculated by using Hartree–Fock orbital energies in Koopman's theorem are sufficiently good rather than Möller–Plesset second order perturbation method and DFT‐generalized gradient approximation (GGA) exchange correlation functional orbital energies. A new method given by Tozer et al. (J Phys Chem A 2005, 109, 8923) to calculate the chemical hardness works well with the orbital energies of DFT‐GGA functionals together with the ionization potential values calculated from SAOP orbital energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
|---|---|
| AbstractList | The suitability of ab initio and density functional theory (DFT) methods for an accurate determination of ionization potential and chemical hardness is the subject of systematic analysis for a panel of molecules. Comparison of experimental ionization potential values with theoretical results indicates that using orbital energies obtained from the so‐called statistical average of orbital potential (SAOP) model exchange correlation potential in Koopman's theorem is an efficient method to evaluate the correct ionization potentials. Experimental ionization potential and electron affinity values have been used to calculate the absolute chemical hardness. Comparative results show that the chemical hardness values calculated by using Hartree–Fock orbital energies in Koopman's theorem are sufficiently good rather than Möller–Plesset second order perturbation method and DFT‐generalized gradient approximation (GGA) exchange correlation functional orbital energies. A new method given by Tozer et al. (J Phys Chem A 2005, 109, 8923) to calculate the chemical hardness works well with the orbital energies of DFT‐GGA functionals together with the ionization potential values calculated from SAOP orbital energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
| Author | Shankar, R. Kolandaivel, P. Senthilkumar, K. |
| Author_xml | – sequence: 1 givenname: R. surname: Shankar fullname: Shankar, R. organization: Department of Physics, Bharathiar University, Coimbatore 641046, India – sequence: 2 givenname: K. surname: Senthilkumar fullname: Senthilkumar, K. organization: Department of Physics, Bharathiar University, Coimbatore 641046, India – sequence: 3 givenname: P. surname: Kolandaivel fullname: Kolandaivel, P. email: ponkvel@hotmail.com organization: Department of Physics, Bharathiar University, Coimbatore 641046, India |
| BookMark | eNp1kEtLAzEUhYNUsK0u_AfZupg2mcwkM-5K0VYoitSiu5DJg0bnUZNUrb_e6UMXoqvD4Z7vwD090KmbWgNwjtEAIxQPX9diEOMsI0egi1HOooTipw7otjcUMYqyE9Dz_hkhRAllXSDHopTrUgTb1LAxsBX7uXerJug6WFFCUSsol7qysjVL4VStvb-EIyibaiVcG3_T0Ie12mwrlDVGuxaFlQ7LRvlTcGxE6fXZQftgcX31MJ5Gs7vJzXg0iyRBjEQ4ZbnONCMmLmRCco2zwhCaY1VkcYwLY2ieGSxVjBHNkGY6TVKEVCKVSnEhSR8M973SNd47bbi0YfdLcMKWHCO-3Yi3G_HdRi1x8YtYOVsJt_kze2h_t6Xe_B_k94vRNxHtCeuD_vghhHvhlBGW8sfbCZ8wOifT-ZSn5AvneolL |
| CitedBy_id | crossref_primary_10_1016_j_vibspec_2010_08_004 crossref_primary_10_1134_S199079312002013X crossref_primary_10_1016_j_comptc_2022_113806 crossref_primary_10_1088_2053_1591_aaf91e crossref_primary_10_4236_ojic_2018_81004 crossref_primary_10_1039_D3CP06074H crossref_primary_10_1039_D1CP00901J crossref_primary_10_1002_adfm_201802088 crossref_primary_10_1016_j_synthmet_2024_117623 crossref_primary_10_1021_acschemneuro_2c00300 crossref_primary_10_1007_s00894_014_2481_4 crossref_primary_10_1021_ct1005517 crossref_primary_10_1016_j_comptc_2015_03_004 crossref_primary_10_1007_s11082_024_06902_w crossref_primary_10_1016_j_comptc_2022_113658 crossref_primary_10_1002_slct_202402671 crossref_primary_10_1007_s11224_018_1156_7 crossref_primary_10_1016_j_molstruc_2019_04_135 crossref_primary_10_1016_j_molstruc_2018_10_001 crossref_primary_10_1038_s41524_021_00669_4 crossref_primary_10_1142_S0219633620500182 crossref_primary_10_1002_aoc_3728 crossref_primary_10_1016_j_jics_2024_101149 crossref_primary_10_1016_j_jpowsour_2024_234129 crossref_primary_10_1007_s11030_016_9695_6 crossref_primary_10_1016_j_mtener_2022_101038 crossref_primary_10_1021_acs_inorgchem_1c02322 crossref_primary_10_1021_jf302068v crossref_primary_10_1016_j_comptc_2020_113006 crossref_primary_10_1134_S0036024419070124 crossref_primary_10_13005_ojc_400214 crossref_primary_10_1007_s40735_018_0208_2 crossref_primary_10_1039_D4RA03893B crossref_primary_10_1039_D3NJ05931F crossref_primary_10_1039_C1DT11199J crossref_primary_10_1002_slct_201903559 crossref_primary_10_1039_C5CP01861G crossref_primary_10_1002_aoc_7737 crossref_primary_10_1007_s10910_023_01488_2 crossref_primary_10_1007_s10953_020_00973_5 crossref_primary_10_1039_D1TA03063A crossref_primary_10_1002_kin_21407 crossref_primary_10_1016_j_jocs_2024_102402 crossref_primary_10_1007_s00214_023_02970_5 crossref_primary_10_1007_s11696_019_00850_6 crossref_primary_10_1038_s41598_020_77807_3 crossref_primary_10_1021_jp309587k crossref_primary_10_1039_D3RA06744K crossref_primary_10_1016_j_cplett_2023_140814 crossref_primary_10_1142_S0219633620500200 crossref_primary_10_1002_ejic_202200767 crossref_primary_10_3390_molecules26195747 crossref_primary_10_1016_j_kjs_2023_10_005 crossref_primary_10_1016_j_molstruc_2016_01_002 crossref_primary_10_1007_s00894_017_3370_4 crossref_primary_10_1016_j_cocom_2020_e00503 crossref_primary_10_1016_j_apsusc_2024_161499 crossref_primary_10_1016_j_matchemphys_2021_125603 crossref_primary_10_1002_qua_27065 crossref_primary_10_1002_poc_4050 crossref_primary_10_1002_slct_202305088 crossref_primary_10_1080_00268976_2016_1214293 crossref_primary_10_1134_S0023158421040108 crossref_primary_10_1021_acs_jpcc_0c07709 crossref_primary_10_1016_j_saa_2018_02_042 |
| Cites_doi | 10.1007/978-3-642-86105-5 10.1002/9780470142554.ch4 10.1021/jp960669l 10.1021/cr00079a004 10.1021/ic00277a030 10.1063/1.436185 10.1021/jp0225774 10.1021/ja00134a021 10.1016/0092-640X(81)90004-8 10.1103/PhysRevA.38.3098 10.1063/1.1430255 10.1002/(SICI)1097-461X(2000)76:5<662::AID-QUA9>3.0.CO;2-7 10.1146/annurev.pc.46.100195.003413 10.1021/jp0538621 10.1021/ja00326a036 10.1016/0009-2614(94)01210-5 10.1021/ja01478a001 10.1016/j.theochem.2006.04.030 10.1063/1.473796 10.1016/0009-2614(95)00280-H 10.1021/cr990029p 10.1007/s00214-003-0497-4 10.1021/ja00364a005 10.1002/jcc.1056 10.1103/PhysRevB.37.785 10.1590/S0103-50532004000200020 10.1021/jo00267a034 10.1021/jp048522e 10.1073/pnas.82.20.6723 10.1021/ja00005a073 10.1021/ja00005a072 10.1021/ed064p561 10.1021/jp050254c 10.1103/PhysRevB.33.8822 10.1016/0010-8545(90)85016-L 10.1021/ja00905a001 10.1021/ja00250a012 10.1080/00268970210161939 10.1016/0301-0104(95)00276-6 10.1021/ar00029a004 10.1021/ja00231a017 10.1021/jp053504y 10.1002/3527606173 |
| ContentType | Journal Article |
| Copyright | Copyright © 2008 Wiley Periodicals, Inc. |
| Copyright_xml | – notice: Copyright © 2008 Wiley Periodicals, Inc. |
| DBID | BSCLL AAYXX CITATION |
| DOI | 10.1002/qua.21883 |
| DatabaseName | Istex CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | CrossRef |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1097-461X |
| EndPage | 771 |
| ExternalDocumentID | 10_1002_qua_21883 QUA21883 ark_67375_WNG_G76S3HSH_5 |
| Genre | article |
| GroupedDBID | -~X .3N .GA .Y3 05W 0R~ 10A 1L6 1OB 1OC 1ZS 31~ 33P 3SF 3WU 4.4 4ZD 50Y 50Z 51W 51X 52M 52N 52O 52P 52S 52T 52U 52W 52X 53G 5GY 5VS 66C 702 7PT 8-0 8-1 8-3 8-4 8-5 8UM 930 A03 AAESR AAEVG AAHHS AANLZ AAONW AASGY AAXRX AAYOK AAZKR ABCQN ABCUV ABDBF ABIJN ABJNI ABPVW ACAHQ ACBWZ ACCFJ ACCZN ACGFO ACGFS ACIWK ACNCT ACPOU ACXBN ACXQS ADBBV ADEOM ADIZJ ADKYN ADMGS ADOZA ADXAS ADZMN ADZOD AEEZP AEGXH AEIGN AEIMD AENEX AEQDE AEUQT AEUYR AFBPY AFFPM AFGKR AFPWT AFZJQ AHBTC AIAGR AITYG AIURR AIWBW AJBDE AJXKR 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.N GNP GODZA H.T H.X HBH HF~ HGLYW HHY HHZ HVGLF HZ~ I-F 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 Q.N Q11 QB0 QRW R.K RNS ROL RWI RWK RX1 SUPJJ TN5 TUS UB1 UPT V2E V8K W8V W99 WBFHL WBKPD WH7 WIB WIH WIK WJL WOHZO WQJ WRC WXSBR WYISQ XG1 XPP XV2 ZZTAW ~IA ~WT AAHQN AAMNL AANHP AAYCA ACRPL ACUHS ACYXJ ADNMO AFWVQ ALVPJ AAYXX ADMLS AEYWJ AGQPQ AGYGG CITATION |
| ID | FETCH-LOGICAL-c3073-1579e8e73f2bc439e18bf3691db8221bff698f1cd210680e7e54500d4cdd51bc3 |
| IEDL.DBID | DR2 |
| ISSN | 0020-7608 |
| IngestDate | Thu Apr 24 23:08:30 EDT 2025 Tue Jul 01 02:37:47 EDT 2025 Wed Jan 22 16:35:27 EST 2025 Wed Oct 30 09:52:46 EDT 2024 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 4 |
| Language | English |
| License | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c3073-1579e8e73f2bc439e18bf3691db8221bff698f1cd210680e7e54500d4cdd51bc3 |
| Notes | ark:/67375/WNG-G76S3HSH-5 istex:5E5F63C54883D7182526FA439385BBAAC229DE79 ArticleID:QUA21883 |
| PageCount | 8 |
| ParticipantIDs | crossref_citationtrail_10_1002_qua_21883 crossref_primary_10_1002_qua_21883 wiley_primary_10_1002_qua_21883_QUA21883 istex_primary_ark_67375_WNG_G76S3HSH_5 |
| ProviderPackageCode | CITATION AAYXX |
| PublicationCentury | 2000 |
| PublicationDate | 2009-03-15 15 March 2009 |
| PublicationDateYYYYMMDD | 2009-03-15 |
| PublicationDate_xml | – month: 03 year: 2009 text: 2009-03-15 day: 15 |
| PublicationDecade | 2000 |
| PublicationPlace | Hoboken |
| PublicationPlace_xml | – name: Hoboken |
| PublicationTitle | International journal of quantum chemistry |
| PublicationTitleAlternate | Int. J. Quantum Chem |
| PublicationYear | 2009 |
| Publisher | Wiley Subscription Services, Inc., A Wiley Company |
| Publisher_xml | – name: Wiley Subscription Services, Inc., A Wiley Company |
| References | Sanderson, R. T. Chemical Bonds and Bond energy; Academic Press: New York, 1976. Parr, R. G.; Chattaraj, P. K. J Am Chem Soc 1991, 113, 1854. Pearson, R. G. J Inorg Chem 1988, 27, 734. Iczkowski, R. P.; Margrave, J. L. J Am Chem Soc 1961, 83, 3547. Berkowitz, M. J Am Chem Soc 1987, 109, 4823. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512. Pearson, R. G. J Chem Educ 1987, 64, 561. Sanderson, R. T. Polar Covalence; Academic Press: New York, 1983. Pearson, R. G. J Am Chem Soc 1988, 110, 7684. Li, Y.; Evans, J. N. S. J Am Chem Soc 1995, 117, 7756. Vijayakumar, S.; Kolandaivel, P. J Mol Struct (Theochem) 2006, 770, 23. Chattaraj, P. K.; Liu, G. H.; Parr, R. G. Chem Phys Lett 1995, 237, 171. Parr, R. G.; Yang. W. Annu Rev Phys Chem 1995, 46, 701. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem Rev 2003, 103, 1793. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 3801. Yang, W.; Parr, R. G. Proc Natl Acad Sci USA 1985, 82, 6723. Cederbaum, L. S.; Domcke, W. Adv Chem Phys 36, 1977, 205. Tozer, D. J.; De Proft, F. J Phys Chem A 2005, 109, 8923. Sebastian, K. L. Chem Phys Lett 1994, 231, 40. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. Perdew, J. P. Phys Rev B 1986, 33, 8822. De Proft, F.; Geerlings, P. J Chem Phys 1997, 106, 3270. Pearson, R. G. J Am Chem Soc 1963, 85, 3533. Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, F. C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J Comput Chem 2001, 22, 931. Lee, C.; Yang. W.; Parr. R. G. Phys Rev B 1988, 37, 785. Pearson, R. G. Chemical Hardness; Wiley: New York, 1997. Parr, R. G.; Yang. W. J Am Chem Soc 1984, 106, 4049. Chandrakumar, K. R. S.; Ghanty, T. K.; Ghosh. S. K. J Phys Chem A 2004, 108, 6661. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover Publication: New York, 1996. Takahata, Y.; Chong, D. P.; Segala, M. J Braz Chem Soc 2004, 15, 282. Pauling, L. The Nature of the Chemical bond, 3rd ed; Cornell University Press: Ithaca, NY, 1960. Becke, A. D. Phys Rev A 1988, 38, 3098. Simons, J.; Jordon, K. Chem Rev 1987, 87, 535. Pearson, R. G. Hard and Soft Acids and Bases; Dowen, Hutchinson and Ross: Stroudsberg, 1973. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03; Gaussian: Pittsburgh, PA, 2001. Pearson, R. G. J Org Chem 1989, 54, 1423. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990. Gomez, B.; Fuentealba, P.; Contreras, R. Theor Chem Acc 2003, 110, 421. Pearson, R. G. Acc Chem Res 1993, 26, 250. Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J Chem Phys 2002, 116, 760. Kohn, W.; Becke, A. D.; Parr, R. G. J Phys Chem 1996, 100, 12974. Kolandaivel, P.; Jayakumar, N. Int J Quantum Chem 2000, 76, 648. Zhan, C-G.; Nichols, J. A.; Dixon, D. A. J Phys Chem A 2003, 107, 4184. Lemierre, V.; Chrostowska, A.; Dargelos, A.; Chermette, H. J Phys Chem A 2005, 109, 8348. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. Chem Phys 1996, 204, 429. Snijders, J. G.; Vernooijs, P.; Baerends, E. J. Data Nucl Data Tables 1982, 26, 483. Chattaraj, P. K.; Lee, H.; Parr, R. G. J Am Chem Soc 1991, 113, 1855. Padmanabhan, J.; Parthasarathi, R.; Subramaniam, V.; Chattaraj, P. K. J Phys Chem A 2005, 109, 11043. Pearson, R. G. Coord Chem Rev 1990, 100, 403. Senthilkumar, K.; Kolandaivel, P. J Mol Phys 2002, 100, 3817. 1993; 26 1994; 231 1991; 113 1963; 85 1986; 33 1987; 109 1984; 106 1988; 37 1988; 38 1976 1995; 117 1997 2006; 770 1996 1973 1995; 237 2002; 116 1996; 100 1985; 82 2001; 22 2004; 108 1990; 100 2003; 110 1996; 204 1983; 105 1982; 26 1987; 64 1997; 106 2003; 107 1987; 87 1989; 54 1990 2001 1977; 36 1995; 46 2000; 76 2004; 15 2002; 100 1988; 27 2005; 109 1961; 83 1983 1988; 110 1960 1978; 68 2003; 103 1989 e_1_2_5_27_2 e_1_2_5_48_2 e_1_2_5_25_2 e_1_2_5_46_2 Pearson R. G. (e_1_2_5_18_2) 1973 e_1_2_5_23_2 e_1_2_5_44_2 e_1_2_5_21_2 e_1_2_5_42_2 e_1_2_5_29_2 Pauling L. (e_1_2_5_16_2) 1960 e_1_2_5_13_2 e_1_2_5_38_2 e_1_2_5_9_2 e_1_2_5_15_2 e_1_2_5_36_2 e_1_2_5_7_2 e_1_2_5_34_2 e_1_2_5_5_2 e_1_2_5_11_2 e_1_2_5_32_2 e_1_2_5_3_2 e_1_2_5_19_2 Frisch M. J. (e_1_2_5_40_2) 2001 e_1_2_5_30_2 e_1_2_5_51_2 Szabo A. (e_1_2_5_37_2) 1996 e_1_2_5_26_2 e_1_2_5_49_2 e_1_2_5_24_2 e_1_2_5_47_2 e_1_2_5_22_2 e_1_2_5_45_2 e_1_2_5_20_2 e_1_2_5_43_2 e_1_2_5_28_2 e_1_2_5_41_2 Sanderson R. T. (e_1_2_5_14_2) 1976 e_1_2_5_35_2 e_1_2_5_8_2 e_1_2_5_10_2 e_1_2_5_33_2 e_1_2_5_6_2 e_1_2_5_12_2 e_1_2_5_31_2 e_1_2_5_4_2 e_1_2_5_39_2 Parr R. G. (e_1_2_5_2_2) 1989 e_1_2_5_50_2 Sanderson R. T. (e_1_2_5_17_2) 1983 |
| References_xml | – reference: Kolandaivel, P.; Jayakumar, N. Int J Quantum Chem 2000, 76, 648. – reference: Li, Y.; Evans, J. N. S. J Am Chem Soc 1995, 117, 7756. – reference: Sebastian, K. L. Chem Phys Lett 1994, 231, 40. – reference: Pearson, R. G. J Inorg Chem 1988, 27, 734. – reference: Padmanabhan, J.; Parthasarathi, R.; Subramaniam, V.; Chattaraj, P. K. J Phys Chem A 2005, 109, 11043. – reference: Yang, W.; Parr, R. G. Proc Natl Acad Sci USA 1985, 82, 6723. – reference: Pearson, R. G. J Chem Educ 1987, 64, 561. – reference: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover Publication: New York, 1996. – reference: Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 3801. – reference: Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989. – reference: Pauling, L. The Nature of the Chemical bond, 3rd ed; Cornell University Press: Ithaca, NY, 1960. – reference: Simons, J.; Jordon, K. Chem Rev 1987, 87, 535. – reference: Pearson, R. G. Hard and Soft Acids and Bases; Dowen, Hutchinson and Ross: Stroudsberg, 1973. – reference: Snijders, J. G.; Vernooijs, P.; Baerends, E. J. Data Nucl Data Tables 1982, 26, 483. – reference: Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, F. C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J Comput Chem 2001, 22, 931. – reference: Parr, R. G.; Yang. W. J Am Chem Soc 1984, 106, 4049. – reference: Pearson, R. G. Chemical Hardness; Wiley: New York, 1997. – reference: Chattaraj, P. K.; Cedillo, A.; Parr, R. G. Chem Phys 1996, 204, 429. – reference: Chattaraj, P. K.; Lee, H.; Parr, R. G. J Am Chem Soc 1991, 113, 1855. – reference: Senthilkumar, K.; Kolandaivel, P. J Mol Phys 2002, 100, 3817. – reference: Pearson, R. G. J Org Chem 1989, 54, 1423. – reference: Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990. – reference: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03; Gaussian: Pittsburgh, PA, 2001. – reference: Takahata, Y.; Chong, D. P.; Segala, M. J Braz Chem Soc 2004, 15, 282. – reference: Pearson, R. G. J Am Chem Soc 1963, 85, 3533. – reference: Sanderson, R. T. Polar Covalence; Academic Press: New York, 1983. – reference: De Proft, F.; Geerlings, P. J Chem Phys 1997, 106, 3270. – reference: Vijayakumar, S.; Kolandaivel, P. J Mol Struct (Theochem) 2006, 770, 23. – reference: Becke, A. D. Phys Rev A 1988, 38, 3098. – reference: Geerlings, P.; De Proft, F.; Langenaeker, W. Chem Rev 2003, 103, 1793. – reference: Chandrakumar, K. R. S.; Ghanty, T. K.; Ghosh. S. K. J Phys Chem A 2004, 108, 6661. – reference: Zhan, C-G.; Nichols, J. A.; Dixon, D. A. J Phys Chem A 2003, 107, 4184. – reference: Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J Chem Phys 2002, 116, 760. – reference: Pearson, R. G. Acc Chem Res 1993, 26, 250. – reference: Pearson, R. G. J Am Chem Soc 1988, 110, 7684. – reference: Berkowitz, M. J Am Chem Soc 1987, 109, 4823. – reference: Lee, C.; Yang. W.; Parr. R. G. Phys Rev B 1988, 37, 785. – reference: Tozer, D. J.; De Proft, F. J Phys Chem A 2005, 109, 8923. – reference: Cederbaum, L. S.; Domcke, W. Adv Chem Phys 36, 1977, 205. – reference: Iczkowski, R. P.; Margrave, J. L. J Am Chem Soc 1961, 83, 3547. – reference: Chattaraj, P. K.; Liu, G. H.; Parr, R. G. Chem Phys Lett 1995, 237, 171. – reference: Parr, R. G.; Yang. W. Annu Rev Phys Chem 1995, 46, 701. – reference: Parr, R. G.; Chattaraj, P. K. J Am Chem Soc 1991, 113, 1854. – reference: Lemierre, V.; Chrostowska, A.; Dargelos, A.; Chermette, H. J Phys Chem A 2005, 109, 8348. – reference: Kohn, W.; Becke, A. D.; Parr, R. G. J Phys Chem 1996, 100, 12974. – reference: Pearson, R. G. Coord Chem Rev 1990, 100, 403. – reference: Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512. – reference: Sanderson, R. T. Chemical Bonds and Bond energy; Academic Press: New York, 1976. – reference: Perdew, J. P. Phys Rev B 1986, 33, 8822. – reference: Gomez, B.; Fuentealba, P.; Contreras, R. Theor Chem Acc 2003, 110, 421. – volume: 204 start-page: 429 year: 1996 publication-title: Chem Phys – volume: 68 start-page: 3801 year: 1978 publication-title: J Chem Phys – volume: 103 start-page: 1793 year: 2003 publication-title: Chem Rev – volume: 109 start-page: 4823 year: 1987 publication-title: J Am Chem Soc – volume: 109 start-page: 8348 year: 2005 publication-title: J Phys Chem A – year: 2001 – year: 1989 – volume: 108 start-page: 6661 year: 2004 publication-title: J Phys Chem A – volume: 37 start-page: 785 year: 1988 publication-title: Phys Rev B – volume: 15 start-page: 282 year: 2004 publication-title: J Braz Chem Soc – volume: 83 start-page: 3547 year: 1961 publication-title: J Am Chem Soc – volume: 110 start-page: 7684 year: 1988 publication-title: J Am Chem Soc – volume: 38 start-page: 3098 year: 1988 publication-title: Phys Rev A – volume: 117 start-page: 7756 year: 1995 publication-title: J Am Chem Soc – year: 1990 – volume: 36 start-page: 205 year: 1977 publication-title: Adv Chem Phys – volume: 105 start-page: 7512 year: 1983 publication-title: J Am Chem Soc – volume: 116 start-page: 760 year: 2002 publication-title: J Chem Phys – volume: 33 start-page: 8822 year: 1986 publication-title: Phys Rev B – volume: 231 start-page: 40 year: 1994 publication-title: Chem Phys Lett – year: 1997 – volume: 110 start-page: 421 year: 2003 publication-title: Theor Chem Acc – volume: 64 start-page: 561 year: 1987 publication-title: J Chem Educ – year: 1976 – volume: 770 start-page: 23 year: 2006 publication-title: J Mol Struct (Theochem) – volume: 54 start-page: 1423 year: 1989 publication-title: J Org Chem – volume: 82 start-page: 6723 year: 1985 publication-title: Proc Natl Acad Sci USA – volume: 76 start-page: 648 year: 2000 publication-title: Int J Quantum Chem – volume: 106 start-page: 4049 year: 1984 publication-title: J Am Chem Soc – year: 1983 – volume: 109 start-page: 8923 year: 2005 publication-title: J Phys Chem A – year: 1960 – volume: 27 start-page: 734 year: 1988 publication-title: J Inorg Chem – volume: 100 start-page: 12974 year: 1996 publication-title: J Phys Chem – volume: 113 start-page: 1854 year: 1991 publication-title: J Am Chem Soc – volume: 46 start-page: 701 year: 1995 publication-title: Annu Rev Phys Chem – year: 1973 – year: 1996 – volume: 26 start-page: 250 year: 1993 publication-title: Acc Chem Res – volume: 237 start-page: 171 year: 1995 publication-title: Chem Phys Lett – volume: 106 start-page: 3270 year: 1997 publication-title: J Chem Phys – volume: 85 start-page: 3533 year: 1963 publication-title: J Am Chem Soc – volume: 22 start-page: 931 year: 2001 publication-title: J Comput Chem – volume: 100 start-page: 3817 year: 2002 publication-title: J Mol Phys – volume: 107 start-page: 4184 year: 2003 publication-title: J Phys Chem A – volume: 113 start-page: 1855 year: 1991 publication-title: J Am Chem Soc – volume: 109 start-page: 11043 year: 2005 publication-title: J Phys Chem A – volume: 26 start-page: 483 year: 1982 publication-title: Data Nucl Data Tables – volume: 100 start-page: 403 year: 1990 publication-title: Coord Chem Rev – volume: 87 start-page: 535 year: 1987 publication-title: Chem Rev – ident: e_1_2_5_3_2 doi: 10.1007/978-3-642-86105-5 – ident: e_1_2_5_38_2 doi: 10.1002/9780470142554.ch4 – ident: e_1_2_5_5_2 doi: 10.1021/jp960669l – ident: e_1_2_5_33_2 doi: 10.1021/cr00079a004 – ident: e_1_2_5_50_2 doi: 10.1021/ic00277a030 – volume-title: Gaussian 03 year: 2001 ident: e_1_2_5_40_2 – ident: e_1_2_5_12_2 doi: 10.1063/1.436185 – ident: e_1_2_5_32_2 doi: 10.1021/jp0225774 – ident: e_1_2_5_21_2 doi: 10.1021/ja00134a021 – ident: e_1_2_5_48_2 doi: 10.1016/0092-640X(81)90004-8 – ident: e_1_2_5_42_2 doi: 10.1103/PhysRevA.38.3098 – ident: e_1_2_5_45_2 doi: 10.1063/1.1430255 – ident: e_1_2_5_34_2 doi: 10.1002/(SICI)1097-461X(2000)76:5<662::AID-QUA9>3.0.CO;2-7 – ident: e_1_2_5_4_2 doi: 10.1146/annurev.pc.46.100195.003413 – volume-title: Polar Covalence year: 1983 ident: e_1_2_5_17_2 – volume-title: Chemical Bonds and Bond energy year: 1976 ident: e_1_2_5_14_2 – ident: e_1_2_5_35_2 doi: 10.1021/jp0538621 – ident: e_1_2_5_7_2 doi: 10.1021/ja00326a036 – volume-title: Modern Quantum Chemistry year: 1996 ident: e_1_2_5_37_2 – ident: e_1_2_5_26_2 doi: 10.1016/0009-2614(94)01210-5 – ident: e_1_2_5_13_2 doi: 10.1021/ja01478a001 – ident: e_1_2_5_29_2 doi: 10.1016/j.theochem.2006.04.030 – ident: e_1_2_5_51_2 doi: 10.1063/1.473796 – volume-title: The Nature of the Chemical bond year: 1960 ident: e_1_2_5_16_2 – volume-title: Hard and Soft Acids and Bases year: 1973 ident: e_1_2_5_18_2 – ident: e_1_2_5_25_2 doi: 10.1016/0009-2614(95)00280-H – ident: e_1_2_5_6_2 doi: 10.1021/cr990029p – ident: e_1_2_5_30_2 doi: 10.1007/s00214-003-0497-4 – ident: e_1_2_5_8_2 doi: 10.1021/ja00364a005 – ident: e_1_2_5_41_2 doi: 10.1002/jcc.1056 – ident: e_1_2_5_44_2 doi: 10.1103/PhysRevB.37.785 – ident: e_1_2_5_47_2 doi: 10.1590/S0103-50532004000200020 – ident: e_1_2_5_49_2 doi: 10.1021/jo00267a034 – ident: e_1_2_5_28_2 doi: 10.1021/jp048522e – ident: e_1_2_5_15_2 doi: 10.1073/pnas.82.20.6723 – volume-title: Density Functional Theory of Atoms and Molecules year: 1989 ident: e_1_2_5_2_2 – ident: e_1_2_5_19_2 doi: 10.1021/ja00005a073 – ident: e_1_2_5_22_2 doi: 10.1021/ja00005a072 – ident: e_1_2_5_23_2 doi: 10.1021/ed064p561 – ident: e_1_2_5_46_2 doi: 10.1021/jp050254c – ident: e_1_2_5_43_2 doi: 10.1103/PhysRevB.33.8822 – ident: e_1_2_5_11_2 doi: 10.1016/0010-8545(90)85016-L – ident: e_1_2_5_9_2 doi: 10.1021/ja00905a001 – ident: e_1_2_5_20_2 doi: 10.1021/ja00250a012 – ident: e_1_2_5_36_2 doi: 10.1080/00268970210161939 – ident: e_1_2_5_27_2 doi: 10.1016/0301-0104(95)00276-6 – ident: e_1_2_5_24_2 doi: 10.1021/ar00029a004 – ident: e_1_2_5_31_2 doi: 10.1021/ja00231a017 – ident: e_1_2_5_39_2 doi: 10.1021/jp053504y – ident: e_1_2_5_10_2 doi: 10.1002/3527606173 |
| SSID | ssj0006367 |
| Score | 2.169319 |
| Snippet | The suitability of ab initio and density functional theory (DFT) methods for an accurate determination of ionization potential and chemical hardness is the... |
| SourceID | crossref wiley istex |
| SourceType | Enrichment Source Index Database Publisher |
| StartPage | 764 |
| SubjectTerms | chemical hardness electronegativity ionization potential Koopman's theorem statistical average of orbital potential |
| Title | Calculation of ionization potential and chemical hardness: A comparative study of different methods |
| URI | https://api.istex.fr/ark:/67375/WNG-G76S3HSH-5/fulltext.pdf https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fqua.21883 |
| Volume | 109 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1NS8MwGA5DD3rxW5xfBBHx0q1Z2jTV0xhuRXAH53AHoeTzsrHNrQPx15uk7cZEQbz18CYNb76eN3nzPABcm4GrQ460F0jtmwCFC48FMvZCzBpcMRRwpzz31CVJP3gchIMKuC_fwuT8EMsDNzsz3HptJzjj8_qKNPR9wWpmf6KW6dPmallA9LyijiKYFHKtvhcRn5asQn6jviy5thdtWrd-rGNUt8m0d8Fb2bw8t2RYW2S8Jj6_MTf-s_17YKcAn7CZj5Z9UFHjA7DVKjXfDoFosZEoBL3gREN7WJu_04TTSWYTi0xxNpZQFDwD0D7asqvlHWxCsWISh4621lZRKrBkMBernh-BfvvhpZV4hQyDJ-wC4KEwihVVEdYNLgx-UYhyjUmMJDfoAnGtSUw1EtJEj4T6KlIGlfm-DISUIeICH4ON8WSsTgDUXEpGA8G0sdFccBIwiU3EhbFPOaJVcFt2SCoKjnIrlTFKc3blRmq8ljqvVcHV0nSaE3P8ZHTjenVpwWZDm8kWhelrt5N2ItLDSS9JQ_Nj11e_V5WaCMN9nP7d9Axs55dP1onnYCObLdSFwTAZv3SD9QsTFe7R |
| linkProvider | Wiley-Blackwell |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1LS8QwEB58HPTiW3wbRMRL12bTplnxIotaX3vwgV4k5HlRdn10Qfz1Jmm7i6Ig3nqYpO1kMpmZJN8HsO0M16YS2yjRNnYJilSRSHQrSoloSiNwIgPz3GWH5rfJ2X16PwIH9V2YEh9iUHDzMyP4az_BfUF6b4ga-tIXDbdAMTIK457ROyRUV0PwKEpoRdgaRxmNWY0rFDf3Bk2_rEbjXrHvX6PUsMwcT8ND_YHl6ZLHRr-QDfXxDbvxv38wA1NV_IkOS4OZhRHTnYOJdk37Ng-qLZ5UxemFehb5em15VRM99wp_tsg1F12NVAU1gPy9Le8w99EhUkMwcRSQa30XNQlLgUq-6rcFuD0-umnnUcXEECnvAyKcZi3DTEZsUyoXwhjMpCW0hbV0AQaW1tIWs1hpl0BSFpvMuMAsjnWitE6xVGQRxrq9rlkCZKXWgiVKWCdjpZI0EZq4pIuQmEnMlmG3HhGuKphyz5bxxEuA5SZ3WuNBa8uwNRB9LrE5fhLaCcM6kBCvj_4wW5byu84JP8noNcmvc566F4fB-r0r7pKM8LDyd9FNmMhvLi_4xWnnfBUmy70or9A1GCte-2bdhTSF3AiW-wn4YfLs |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV3dT9swED_xIQ1eNjZAMD5mTQjxkjauE8dlT6hQug0qRKnoA5Llz5eitmOphPbXz3aSViCQEG-RcnaSu7N955x_P4AD57g2ldhGibaxS1CkikSim1FKREMagRMZmOcuu7TTT34N0sEC_KjOwhT4ELMNNz8ywnztB_hE2_ocNPTPVNTc-sTIIiwnNGbepU-v59hRlNCSrzWOMne_ghWKG_VZ0yeL0bLX6-PTIDWsMu1PcFe9X1FcMqxNc1lT_55BN77zA9bgYxl9opPCXT7Dghl9gZVWRfq2Dqol7lXJ6IXGFvnd2uKgJpqMc19Z5JqLkUaqBBpA_tSWny6P0QlScyhxFHBrfRcVBUuOCrbqvxvQb5_dtDpRycMQKT8DRDjNmoaZjNiGVC6AMZhJS2gTa-nCCyytpU1msdIufaQsNplxYVkc60RpnWKpyCYsjcYjswXISq0FS5SwTsZKJWkiNHEpFyExk5htw1FlEK5KkHLPlXHPC3jlBnda40Fr2_B9JjopkDleEjoMVp1JiIehL2XLUn7bPefnGe2RTq_DU_fgYKvXu-IuxQgXX98u-g0-XJ22-cXP7u8dWC1-RHl97sJS_jA1ey6eyeV-8Nv_TMTxpA |
| 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=Calculation+of+ionization+potential+and+chemical+hardness%3A+A+comparative+study+of+different+methods&rft.jtitle=International+journal+of+quantum+chemistry&rft.au=Shankar%2C+R.&rft.au=Senthilkumar%2C+K.&rft.au=Kolandaivel%2C+P.&rft.date=2009-03-15&rft.pub=Wiley+Subscription+Services%2C+Inc.%2C+A+Wiley+Company&rft.issn=0020-7608&rft.eissn=1097-461X&rft.volume=109&rft.issue=4&rft.spage=764&rft.epage=771&rft_id=info:doi/10.1002%2Fqua.21883&rft.externalDBID=10.1002%252Fqua.21883&rft.externalDocID=QUA21883 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0020-7608&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0020-7608&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0020-7608&client=summon |