A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl
(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:
https://lup.lub.lu.se/record/334724
- author
- Rizzo, A ; Coriani, S ; Fernandez, B and Christiansen, Ove LU
- organization
- publishing date
- 2002
- 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
- additional info
- 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
- 57d814cf-5917-422a-a9c0-b9eb86659b7d (old id 334724)
- date added to LUP
- 2016-04-01 16:59:52
- date last changed
- 2023-01-05 04:21:09
@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}}, doi = {{10.1039/b109689c}}, volume = {{4}}, year = {{2002}}, }