Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces
We report the observation of extensive a- and c-type rotation-tunnelling (RT) spectra of (H 2 O) 2 for K a = 0-3, and (D 2 O) 2 for K a = 0-4. These data allow a detailed characterization of the vibrational ground state to energies comparable to those of the low-lying (70-80 cm −1 ) intermolecular v...
Saved in:
| Published in | Molecular physics Vol. 101; no. 23-24; pp. 3477 - 3492 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Taylor & Francis Group
10.12.2003
|
| Online Access | Get full text |
Cover
Loading…
| Abstract | We report the observation of extensive a- and c-type rotation-tunnelling (RT) spectra of (H
2
O)
2
for K
a
= 0-3, and (D
2
O)
2
for K
a
= 0-4. These data allow a detailed characterization of the vibrational ground state to energies comparable to those of the low-lying (70-80 cm
−1
) intermolecular vibrations. We present a comparison of the experimentally determined molecular constants and tunnelling splittings with those calculated on the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) intermolecular potential energy surfaces. The SAPT-5st potential reproduces the vibrational ground state properties of the water dimer very well. The VRT(MCY-5f) and especially the VRT(ASP-W)III potentials show larger disagreements, in particular for the bifurcation tunnelling splitting. |
|---|---|
| AbstractList | We report the observation of extensive a- and c-type rotation-tunnelling (RT) spectra of (H
2
O)
2
for K
a
= 0-3, and (D
2
O)
2
for K
a
= 0-4. These data allow a detailed characterization of the vibrational ground state to energies comparable to those of the low-lying (70-80 cm
−1
) intermolecular vibrations. We present a comparison of the experimentally determined molecular constants and tunnelling splittings with those calculated on the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) intermolecular potential energy surfaces. The SAPT-5st potential reproduces the vibrational ground state properties of the water dimer very well. The VRT(MCY-5f) and especially the VRT(ASP-W)III potentials show larger disagreements, in particular for the bifurcation tunnelling splitting. |
| Author | GOLDMAN, NIR KEUTSCH, FRANK N. HARKER, HEATHER A. SAYKALLY, RICHARD J. LEFORESTIER, CLAUDE |
| Author_xml | – sequence: 1 givenname: FRANK N. surname: KEUTSCH fullname: KEUTSCH, FRANK N. organization: Department of Chemistry and Chemical Biology , Harvard University – sequence: 2 givenname: NIR surname: GOLDMAN fullname: GOLDMAN, NIR organization: Chemistry and Materials Science Directorate, Lawrence Livermore National Lab – sequence: 3 givenname: HEATHER A. surname: HARKER fullname: HARKER, HEATHER A. organization: Department of Chemistry , University of California – sequence: 4 givenname: CLAUDE surname: LEFORESTIER fullname: LEFORESTIER, CLAUDE organization: Laboratoire Structure et Dynamique des Systèmes Moléculaire et Solides (UMR 5636), CC014 , Université des Sciences et Techniques du Langue-doc – sequence: 5 givenname: RICHARD J. surname: SAYKALLY fullname: SAYKALLY, RICHARD J. organization: Department of Chemistry , University of California |
| BookMark | eNqFkM1OwzAQhC0EEqXwBhx8BInAOk5ThwuqKn4iFVFBAXGKtv6BoCSubJdSXoDXJm05InHZXe18M4fZI9uNbTQhhwxOGQg4A4hTkfWBMwBgKU8TkW6RDuNpHHGIxTbprJCoZdJdsuf9e8ulwKBDvoe2nlU6aCrf0KEM2pVfGErbUGtoeNN0ge2PqrJu50c5dWsRK_rq7LxR1IdWp9heQftQNq9r09P95GjwMI6ej_M8P6EPg_Ek6vlwsgZX4u3wJeqZY-rnzqDUfp_sGKy8PvjdXfJ4dTkZ3kSju-t8OBhFMonjEMUiUZlUvJ9NNUoBrN_jQgnOMuQ4FXEiepKDmCquMmMQVMZ1HxLGUDDJdMK7JNnkSme9d9oUM1fW6JYFg2JVZvFXma3tYmMrG2NdjQvrKlUEXFbWGYeNLH3B_0k4_zfhL2MRPgP_AZsLjo4 |
| CitedBy_id | crossref_primary_10_1080_00268976_2024_2341106 crossref_primary_10_1021_cr4000978 crossref_primary_10_1021_ct100428z crossref_primary_10_1063_1_2162542 crossref_primary_10_1021_jp201125k crossref_primary_10_1103_PhysRevLett_110_093001 crossref_primary_10_1021_jp053583d crossref_primary_10_1002_ange_201808162 crossref_primary_10_1002_anie_201906048 crossref_primary_10_1039_C8CP04451A crossref_primary_10_1063_1_4997046 crossref_primary_10_1021_jp407102y crossref_primary_10_1063_1_2828478 crossref_primary_10_1063_1_2832746 crossref_primary_10_1016_j_jqsrt_2009_01_022 crossref_primary_10_1016_j_cplett_2015_04_016 crossref_primary_10_1016_j_jqsrt_2009_05_004 crossref_primary_10_1039_C9CP00993K crossref_primary_10_1063_5_0146562 crossref_primary_10_1063_1_3276459 crossref_primary_10_1080_00268970601063812 crossref_primary_10_1063_1_3009620 crossref_primary_10_1021_acs_chemrev_5b00644 crossref_primary_10_1063_1_2837466 crossref_primary_10_3390_ijms16048454 crossref_primary_10_1021_acs_jpca_5b08426 crossref_primary_10_1021_jp201018x crossref_primary_10_1098_rsta_2011_0243 crossref_primary_10_1021_jp512847z crossref_primary_10_1063_1_2832858 crossref_primary_10_1021_ct400863t crossref_primary_10_1063_1_2822115 crossref_primary_10_1016_j_jqsrt_2007_09_004 crossref_primary_10_1063_1_1940613 crossref_primary_10_1039_b809435g crossref_primary_10_1016_j_jqsrt_2012_08_019 crossref_primary_10_1002_anie_201808162 crossref_primary_10_1063_1_2812556 crossref_primary_10_1021_jp0725836 crossref_primary_10_1063_1_3556606 crossref_primary_10_1063_1_4722338 crossref_primary_10_1063_1_5020426 crossref_primary_10_1063_1_5029258 crossref_primary_10_1134_S1024856009010011 crossref_primary_10_1126_science_1136371 crossref_primary_10_1002_ange_201906048 crossref_primary_10_1016_j_cplett_2009_09_029 crossref_primary_10_1007_s11141_012_9332_x crossref_primary_10_1063_1_4933116 crossref_primary_10_3367_UFNe_0184_201411c_1199 crossref_primary_10_1021_jp9020257 crossref_primary_10_1021_jp060576w crossref_primary_10_1098_rsta_2011_0187 crossref_primary_10_1063_1_4973418 crossref_primary_10_3367_UFNr_0184_201411c_1199 crossref_primary_10_1016_j_jqsrt_2010_01_033 |
| Cites_doi | 10.1080/01442359109353257 10.1039/b008825k 10.1103/PhysRevLett.84.4072 10.1021/jp003567a 10.1063/1.433968 10.1016/0022-2852(85)90234-6 10.1080/00268979300100771 10.1063/1.481669 10.1063/1.1337050 10.1021/jp0006330 10.1006/jmsp.1996.7170 10.1063/1.1311290 10.1080/0144235031000075780 10.1063/1.449752 10.1016/0022-2852(88)90286-X 10.1073/pnas.191266498 10.1063/1.469794 10.1063/1.454789 10.1063/1.473908 10.1021/jp004609y 10.1063/1.1514977 10.1016/0009-2614(90)85313-2 10.1021/jp9716851 10.1063/1.1146605 10.1126/science.284.5416.945 10.1021/j100067a011 10.1682/JRRD.2003.03.0009 10.1126/science.259.5101.1570 10.1021/jp980763x 10.1063/1.481708 10.1021/jp000115p 10.1126/science.238.4834.1670 10.1063/1.439795 10.1063/1.1311289 10.1063/1.454595 10.1063/1.478535 10.1016/0022-2852(89)90011-8 10.1063/1.433969 10.1063/1.432402 10.1063/1.1476932 10.1063/1.1681463 10.1016/0022-2852(91)90165-7 10.1063/1.1614774 10.1126/science.1082282 |
| ContentType | Journal Article |
| Copyright | Copyright Taylor & Francis Group, LLC 2003 |
| Copyright_xml | – notice: Copyright Taylor & Francis Group, LLC 2003 |
| DBID | AAYXX CITATION |
| DOI | 10.1080/00268970310001636486 |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry Physics |
| EISSN | 1362-3028 |
| EndPage | 3492 |
| ExternalDocumentID | 10_1080_00268970310001636486 9483846 |
| Genre | Original Articles |
| GroupedDBID | -~X .7F .QJ 0BK 0R~ 123 29M 30N 4.4 5VS AAAJW AAAVI AAENE AAJMT AALDU AAMIU AAPUL AAQRR ABBKH ABCCY ABEFU ABFIM ABHAV ABJVF ABKVM ABLIJ ABPEM ABPTK ABQHQ ABTAI ABXUL ACGEJ ACGFS ACIWK ACNCT ACTIO ACYAP ADCVX ADGTB ADXPE AEGYZ AEISY AENEX AEOZL AFKVX AFOLD AFWJF AFWLO AGDLA AGMYJ AHDLD AIJEM AIRXU AJWEG AKBVH AKOOK ALMA_UNASSIGNED_HOLDINGS ALQZU AQRUH AVBZW AWYRJ BDVFT BKMSO BLEHA CAG CCCUG CE4 COF CS3 CXCUG DGEBU DKSSO DU5 EBS EJD E~A E~B F5P FUNRP FVPDL GTTXZ HZ~ H~9 H~P IPNFZ J.P KYCEM M4Z MVM NA5 NW0 O9- OEUFU P2P RIG RNANH RNS ROSJB RTWRZ S-T SNACF TCY TFL TFT TFW TN5 TTHFI TWF UT5 UU3 V1K VOH WH7 YNT YQT ZGOLN ~S~ AAYXX ABJNI ABPAQ ABXYU AHDZW CITATION H13 TBQAZ TUROJ |
| ID | FETCH-LOGICAL-c422t-284d9cd379beac8017538d8319a3ab82485c308bd3d9ffa0d93e70411a81c1e43 |
| ISSN | 0026-8976 |
| IngestDate | Fri Aug 23 03:56:39 EDT 2024 Tue Jun 13 19:15:54 EDT 2023 Mon May 13 12:09:45 EDT 2019 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 23-24 |
| Language | English |
| LinkModel | OpenURL |
| MergedId | FETCHMERGED-LOGICAL-c422t-284d9cd379beac8017538d8319a3ab82485c308bd3d9ffa0d93e70411a81c1e43 |
| PageCount | 16 |
| ParticipantIDs | informaworld_taylorfrancis_310_1080_00268970310001636486 crossref_primary_10_1080_00268970310001636486 |
| PublicationCentury | 2000 |
| PublicationDate | 2003-12-10 |
| PublicationDateYYYYMMDD | 2003-12-10 |
| PublicationDate_xml | – month: 12 year: 2003 text: 2003-12-10 day: 10 |
| PublicationDecade | 2000 |
| PublicationTitle | Molecular physics |
| PublicationYear | 2003 |
| Publisher | Taylor & Francis Group |
| Publisher_xml | – name: Taylor & Francis Group |
| References | CIT0010 CIT0032 CIT0012 CIT0034 CIT0011 CIT0033 CIT0014 CIT0036 CIT0013 CIT0035 CIT0016 CIT0038 CIT0015 CIT0037 CIT0018 CIT0017 CIT0039 CIT0019 CIT0041 CIT0040 CIT0021 CIT0043 CIT0020 CIT0042 CIT0001 CIT0023 CIT0045 CIT0022 CIT0044 Goldman N. (CIT0030) 2003 Goldman N. (CIT0031) 2003 CIT0003 CIT0025 CIT0047 CIT0002 CIT0024 CIT0046 CIT0005 CIT0027 CIT0004 CIT0026 CIT0048 CIT0007 CIT0029 CIT0006 CIT0028 CIT0009 CIT0008 |
| References_xml | – ident: CIT0019 doi: 10.1080/01442359109353257 – ident: CIT0038 doi: 10.1039/b008825k – ident: CIT0007 doi: 10.1103/PhysRevLett.84.4072 – year: 2003 ident: CIT0030 publication-title: J. chem. Phys. contributor: fullname: Goldman N. – ident: CIT0032 doi: 10.1021/jp003567a – ident: CIT0011 doi: 10.1063/1.433968 – ident: CIT0046 – ident: CIT0014 doi: 10.1016/0022-2852(85)90234-6 – ident: CIT0020 doi: 10.1080/00268979300100771 – ident: CIT0024 doi: 10.1063/1.481669 – ident: CIT0040 doi: 10.1063/1.1337050 – ident: CIT0036 doi: 10.1021/jp0006330 – ident: CIT0022 doi: 10.1006/jmsp.1996.7170 – ident: CIT0043 doi: 10.1063/1.1311290 – ident: CIT0034 doi: 10.1080/0144235031000075780 – ident: CIT0001 doi: 10.1063/1.449752 – ident: CIT0016 doi: 10.1016/0022-2852(88)90286-X – ident: CIT0009 doi: 10.1073/pnas.191266498 – ident: CIT0005 doi: 10.1063/1.469794 – ident: CIT0039 – ident: CIT0003 doi: 10.1063/1.454789 – ident: CIT0021 doi: 10.1063/1.473908 – ident: CIT0044 doi: 10.1021/jp004609y – year: 2003 ident: CIT0031 publication-title: J. chem. Phys. contributor: fullname: Goldman N. – ident: CIT0008 doi: 10.1063/1.1514977 – ident: CIT0017 doi: 10.1016/0009-2614(90)85313-2 – ident: CIT0029 doi: 10.1021/jp9716851 – ident: CIT0041 doi: 10.1063/1.1146605 – ident: CIT0006 doi: 10.1126/science.284.5416.945 – ident: CIT0028 doi: 10.1021/j100067a011 – ident: CIT0037 doi: 10.1682/JRRD.2003.03.0009 – ident: CIT0004 doi: 10.1126/science.259.5101.1570 – ident: CIT0023 doi: 10.1021/jp980763x – ident: CIT0025 doi: 10.1063/1.481708 – ident: CIT0035 doi: 10.1021/jp000115p – ident: CIT0002 doi: 10.1126/science.238.4834.1670 – ident: CIT0013 doi: 10.1063/1.439795 – ident: CIT0045 doi: 10.1063/1.1311289 – ident: CIT0015 doi: 10.1063/1.454595 – ident: CIT0047 doi: 10.1063/1.478535 – ident: CIT0042 doi: 10.1016/0022-2852(89)90011-8 – ident: CIT0012 doi: 10.1063/1.433969 – ident: CIT0048 doi: 10.1063/1.432402 – ident: CIT0026 doi: 10.1063/1.1476932 – ident: CIT0010 doi: 10.1063/1.1681463 – ident: CIT0018 doi: 10.1016/0022-2852(91)90165-7 – ident: CIT0027 doi: 10.1063/1.1614774 – ident: CIT0033 doi: 10.1126/science.1082282 |
| SSID | ssj0006010 |
| Score | 1.9772625 |
| Snippet | We report the observation of extensive a- and c-type rotation-tunnelling (RT) spectra of (H
2
O)
2
for K
a
= 0-3, and (D
2
O)
2
for K
a
= 0-4. These data allow... |
| SourceID | crossref informaworld |
| SourceType | Aggregation Database Enrichment Source Publisher |
| StartPage | 3477 |
| Title | Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces |
| URI | https://www.tandfonline.com/doi/abs/10.1080/00268970310001636486 |
| Volume | 101 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1Lb9NAEF6FVAguCAqI8NIeQKJqt7K9jtc-WqmRQ5sQJQ4tvUR-7EocSFFxAPUP8OP4U8y-XLeJKujFSpwdr-L5vP5mdh4IvSkDVgZ9VhGeu3Kb0eEkdwWTQeNCcLAoclWdfzQO0rn_4aR_0un8aUUtrepiv7zYmFdyG63COdCrzJL9D802F4UT8Bn0C0fQMBz_ScfyYYb7zmX6rim7fNFQQMkof-aqA_iXr3D8IQ1j4_mTuRzSYS6Zpo6hlMU2TOLUp2kGtDOeTcjxWy8aDofKQxpPMtLXCSJSQA8aDT6TvpCehe-rcyGju9pkd2Rb7xr_yeW-UTLPZoNUEedpPD7cHe83cUAfjw5GsYo9GA-bXag0nh7qkI00ibM0me7GjcRRAoZsMsuGesDgKJ6btt7WmUFlYIgJa1XpcGt9RVouOJt9EJAwYqZ8tl60ZeYXdUySuV3VjY9Ew9ejxPNb6zT1TfMYbr7qhnxr7xMbgOkFMKejNkOAwAb-9fLdihBEfkiBzt1BWx6L-qyLtuL04PS4IQbS9tURR_ov2ExOWep9wwxXmNKVOrotBpQ9RA-M6YJjjcNHqMOX2-jewHYM3EZ3J1rNj9Fvi0x8HZn4TGAAGVbIxAqZuIVMrJGJFTIxAA0bZCohAN07hcsdQOUetpjcUwPljxqPO9ii8Qmav0-yQUpMyw9S-p5XEyBLVVRWlEUFMAJgT2BNh1UI74mc5kUo6--V1AmLilaRELlTRZQzx3fdPHRLl_v0Keouz5b8GcKCl14pfOYVvPBdHhTMZWXpcBHCNYCk9hCxt3fxTVd2WbhNwdx1dfQQbetgUSusCg3TjRKL-lfdQ-ENUvSmCZ_fXvQFun_5dL1E3fp8xV8Bea6L1waUfwHOn7TP |
| link.rule.ids | 315,786,790,27957,27958,60241,61030 |
| linkProvider | Library Specific Holdings |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1Lb9QwEB6VVqhceBQQCy34wIFKdZXEWcc5rlZUu213VdEtj1MUv1BVkaJdL1T9A_ztju3Nqi3QA1xyScZx4szL-eYbgLeKF4p3C01NnfrfjImhdWoLDxq31mBGUQd2_tGYD07y_c_dFk04W8AqfQ5tI1FEsNVeuf1mdAuJ8yXcXJSeeT2ELIzngt-DNY7-xusmS8ZLY-zzjYjy4BRFeFs995dRbninG9yl17zO3iOQ7Xwj2ORsd-7krrq8ReX4Xw_0GB4uYlLSix_RE1gxzQas99tWcBtwP-BE1ewp_PL2A5faELVkeo6FnOTcEgwmyU8MXqdEn37D4w-fi8fNRuLLRxpNQgETwZkS5_k9mq9B6OOHybve8RH9tD0cDnfIce9oQrsztxMu9CdH_S-0a7fJbD61HkT2DE723k_6A7ro5UBVnmWOohfUpdKsKCWaenSLmCYJLdAA1KyWwhOrKZYIqZkura0TXTJTJHma1iJVqcnZc1htzhvzAog1KlM2LzJpZJ4aLjEjVSoxVuAYGH10gLZrWH2PlB1VumRC_f1Fd4BdX-jKha0SG_ua_FGicheuA-IOKXbXDV_-u-gbWB9MRofV4XB88AoeRGRhhr50E1bddG62MEJy8nXQgStgFADa |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1Lb9NAEB5BEY8LjwIiPPfAgUrdyvY66_UxCkQN0CiiKZSTZe8DVRVulWwA8Qf428zs1lHKowe4-GLPeu3xzmP9zTcAz7UstOwXhts6pd-MieV16goCjTtnMaOoAzv_3kTuHuSvD_uHa1X8BKukHNpFoohgq2lxnxrXIeKogluqkojXQ8QiZK7kZbgiqWMWFXEkk5UtpnQjgjwkRxHZFc_9ZZRzzukcdema0xndgrqbbsSaHO8sfbOjv__C5Pg_z3Mbbp5FpGwQP6E7cMm2m3B92DWC24SrASWqF3fhB1kPVLRlesXzHMs42YljGEqyrxi6zpk5-ozHL5SJx61GRsUjrWGhfInhRJkndo_2UxB6_272YrA_5R-2xuPxNtsfTGe8v_Db4UI6uTf8yPtuiy2Wc0cQsntwMHo1G-7ys04OXOdZ5jn6QFNqI4qyQUOPThGTJGUULv9a1I0iWjUtEtUYYUrn6sSUwhZJnqa1SnVqc3EfNtqT1j4A5qzOtMuLrLFNnlrZYD6qdWKdwjEw9ugB71RYnUbCjipd8aD-_qJ7INb1XPmwUeJiV5M_SlT-m--BukBKXHTDh_8u-gyuTV-OqrfjyZtHcCPCCjN0pI9hw8-X9gmGR755GlbAT0Gn_3g |
| 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=Complete+characterization+of+the+water+dimer+vibrational+ground+state+and+testing+the+VRT%28ASP-W%29III%2C+SAPT-5st%2C+and+VRT%28MCY-5f%29+surfaces&rft.jtitle=Molecular+physics&rft.au=KEUTSCH%2C+FRANK+N.&rft.au=GOLDMAN%2C+NIR&rft.au=HARKER%2C+HEATHER+A.&rft.au=LEFORESTIER%2C+CLAUDE&rft.date=2003-12-10&rft.pub=Taylor+%26+Francis+Group&rft.issn=0026-8976&rft.eissn=1362-3028&rft.volume=101&rft.issue=23-24&rft.spage=3477&rft.epage=3492&rft_id=info:doi/10.1080%2F00268970310001636486&rft.externalDocID=9483846 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0026-8976&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0026-8976&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0026-8976&client=summon |