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On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS.

Coriani, S; Halkier, A; Jonsson, D; Gauss, J; Rizzo, A and Christiansen, Ove LU (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.
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author
organization
publishing date
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
external identifiers
  • wos:000182157700022
  • scopus:0037723844
ISSN
0021-9606
DOI
10.1063/1.1562198
language
English
LU publication?
yes
id
c7971b18-c233-4441-9ea9-2944c1cd5014 (old id 128655)
date added to LUP
2007-07-17 09:12:28
date last changed
2018-10-03 09:28:41
@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},
  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},
  volume       = {118},
  year         = {2003},
}