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A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl

Rizzo, A; Coriani, S; Fernandez, B and Christiansen, Ove LU (2002) In Physical Chemistry Chemical Physics 4(13). p.2884-2890
Abstract
The electric dipole polarizability and first and second hyperpolarizabilities of HCl are computed within coupled cluster response theory. A systematic basis set convergence study with Dunning's correlation consistent basis sets is first performed. Correlation effects are studied using the coupled cluster singles and doubles and CC3 models. The latter takes iteratively into account the effect of connected triple excitations. Emphasis is given to the accurate prediction of the frequency dependence and the appropriate inclusion of the effect of molecular vibrations. The results should provide the most accurate theoretical estimates to-date for the electric dipole (hyper)polarizabilities of HCl. The agreement with experiment is excellent.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
4
issue
13
pages
2884 - 2890
publisher
Royal Society of Chemistry
external identifiers
  • wos:000176247600003
  • scopus:0036080282
ISSN
1463-9084
DOI
10.1039/b109689c
language
English
LU publication?
yes
id
57d814cf-5917-422a-a9c0-b9eb86659b7d (old id 334724)
date added to LUP
2007-11-09 08:45:17
date last changed
2017-01-01 07:21:14
@article{57d814cf-5917-422a-a9c0-b9eb86659b7d,
  abstract     = {The electric dipole polarizability and first and second hyperpolarizabilities of HCl are computed within coupled cluster response theory. A systematic basis set convergence study with Dunning's correlation consistent basis sets is first performed. Correlation effects are studied using the coupled cluster singles and doubles and CC3 models. The latter takes iteratively into account the effect of connected triple excitations. Emphasis is given to the accurate prediction of the frequency dependence and the appropriate inclusion of the effect of molecular vibrations. The results should provide the most accurate theoretical estimates to-date for the electric dipole (hyper)polarizabilities of HCl. The agreement with experiment is excellent.},
  author       = {Rizzo, A and Coriani, S and Fernandez, B and Christiansen, Ove},
  issn         = {1463-9084},
  language     = {eng},
  number       = {13},
  pages        = {2884--2890},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl},
  url          = {http://dx.doi.org/10.1039/b109689c},
  volume       = {4},
  year         = {2002},
}