On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS.
(2003) In Journal of Chemical Physics 118(16). p.7329-7339- Abstract
- An ab initio coupled cluster investigation of the electric field gradient induced birefringence of three dipolar linear molecules—CO, N2O, and OCS—is presented. Special emphasis is given to the effect of triple excitations in the cluster operator on the so-called effective quadrupole center as well as to the accurate determination of the molecular electric quadrupole moment relative to this origin. Triple excitations are found to be essential in the case of CO, with reference in particular to the existing disagreement between two semiclassical theories for the interpretation of the experimentally observed birefringence. The present results favor the older theory due to Buckingham and Longuet-Higgins.©2003 American Institute of Physics.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128655
- author
- Coriani, S ; Halkier, A ; Jonsson, D ; Gauss, J ; Rizzo, A and Christiansen, Ove LU
- organization
- publishing date
- 2003
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 118
- issue
- 16
- pages
- 7329 - 7339
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000182157700022
- scopus:0037723844
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1562198
- 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
- c7971b18-c233-4441-9ea9-2944c1cd5014 (old id 128655)
- date added to LUP
- 2016-04-01 12:19:48
- date last changed
- 2023-01-03 06:59:06
@article{c7971b18-c233-4441-9ea9-2944c1cd5014, abstract = {{An ab initio coupled cluster investigation of the electric field gradient induced birefringence of three dipolar linear molecules—CO, N2O, and OCS—is presented. Special emphasis is given to the effect of triple excitations in the cluster operator on the so-called effective quadrupole center as well as to the accurate determination of the molecular electric quadrupole moment relative to this origin. Triple excitations are found to be essential in the case of CO, with reference in particular to the existing disagreement between two semiclassical theories for the interpretation of the experimentally observed birefringence. The present results favor the older theory due to Buckingham and Longuet-Higgins.©2003 American Institute of Physics.}}, author = {{Coriani, S and Halkier, A and Jonsson, D and Gauss, J and Rizzo, A and Christiansen, Ove}}, issn = {{0021-9606}}, language = {{eng}}, number = {{16}}, pages = {{7329--7339}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS.}}, url = {{http://dx.doi.org/10.1063/1.1562198}}, doi = {{10.1063/1.1562198}}, volume = {{118}}, year = {{2003}}, }