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Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects

Olsen, L ; Christiansen, Ove LU ; Hemmingsen, L ; Sauer, SPA and Mikkelsen, KV (2002) In Journal of Chemical Physics 116(4). p.1424-1434
Abstract
Electric field gradients at the oxygen and hydrogen nuclei of water have been calculated using high level ab initio methods. Systematic studies of basis set truncation errors have been carried out at the Hartree-Fock and coupled cluster singles and doubles (CCSD) levels using extended correlation consistent basis sets with up to 398 basis functions. Correlation effects are investigated using a hierarchy of correlation methods extending up to the approximate inclusion of triples excitations by means of the CCSD(T) method. Rovibrational effects have been calculated combining accurate ab initio electric field gradient data and accurate experimental force fields. On the basis of the most accurate results for the electric field gradients, the... (More)
Electric field gradients at the oxygen and hydrogen nuclei of water have been calculated using high level ab initio methods. Systematic studies of basis set truncation errors have been carried out at the Hartree-Fock and coupled cluster singles and doubles (CCSD) levels using extended correlation consistent basis sets with up to 398 basis functions. Correlation effects are investigated using a hierarchy of correlation methods extending up to the approximate inclusion of triples excitations by means of the CCSD(T) method. Rovibrational effects have been calculated combining accurate ab initio electric field gradient data and accurate experimental force fields. On the basis of the most accurate results for the electric field gradients, the nuclear quadrupole coupling constants for deuterium and oxygen-17 have been discussed including the temperature dependence. The final results are discussed in view of existing experimental data. Our best values for the nuclear quadrupole coupling constants are in excellent agreement (within 1%) of recent experimental results, while some earlier experimental values are shown to be less reliable. (C) 2002 American Institute of Physics. (Less)
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Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
116
issue
4
pages
1424 - 1434
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000173384200026
  • scopus:0037154391
ISSN
0021-9606
DOI
10.1063/1.1428340
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
36bc793c-7f9f-4d7b-824d-52811a642c7c (old id 344431)
date added to LUP
2016-04-01 11:50:19
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2020-11-22 04:24:58
@article{36bc793c-7f9f-4d7b-824d-52811a642c7c,
  abstract     = {Electric field gradients at the oxygen and hydrogen nuclei of water have been calculated using high level ab initio methods. Systematic studies of basis set truncation errors have been carried out at the Hartree-Fock and coupled cluster singles and doubles (CCSD) levels using extended correlation consistent basis sets with up to 398 basis functions. Correlation effects are investigated using a hierarchy of correlation methods extending up to the approximate inclusion of triples excitations by means of the CCSD(T) method. Rovibrational effects have been calculated combining accurate ab initio electric field gradient data and accurate experimental force fields. On the basis of the most accurate results for the electric field gradients, the nuclear quadrupole coupling constants for deuterium and oxygen-17 have been discussed including the temperature dependence. The final results are discussed in view of existing experimental data. Our best values for the nuclear quadrupole coupling constants are in excellent agreement (within 1%) of recent experimental results, while some earlier experimental values are shown to be less reliable. (C) 2002 American Institute of Physics.},
  author       = {Olsen, L and Christiansen, Ove and Hemmingsen, L and Sauer, SPA and Mikkelsen, KV},
  issn         = {0021-9606},
  language     = {eng},
  number       = {4},
  pages        = {1424--1434},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects},
  url          = {http://dx.doi.org/10.1063/1.1428340},
  doi          = {10.1063/1.1428340},
  volume       = {116},
  year         = {2002},
}