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Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations

Fleig, Timo LU and Sadlej, AJ (2002) In Physical Review A (Atomic, Molecular and Optical Physics) 65(3).
Abstract
A study of the influence of spin-orbit coupling and dynamical electron correlation on the polarizabilities of the halogen atoms in a variational treatment is presented. It is shown that for the heavier homologs it is necessary to replace the averaged values by individual component polarizabilities for the J=3/2 and J=1/2 atomic states due to the large spin-orbit coupling. A high level of correlation treatment by large-scale direct configuration interaction with up to quadruple excitations is maintained throughout. We, furthermore, put our relativistic two-component approach to the test by evaluating the change of picture effect on the polarizability values of the astatine atom arising from the neglect of a unitary transformation of the... (More)
A study of the influence of spin-orbit coupling and dynamical electron correlation on the polarizabilities of the halogen atoms in a variational treatment is presented. It is shown that for the heavier homologs it is necessary to replace the averaged values by individual component polarizabilities for the J=3/2 and J=1/2 atomic states due to the large spin-orbit coupling. A high level of correlation treatment by large-scale direct configuration interaction with up to quadruple excitations is maintained throughout. We, furthermore, put our relativistic two-component approach to the test by evaluating the change of picture effect on the polarizability values of the astatine atom arising from the neglect of a unitary transformation of the property operator to an approximate relativistic theory. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A (Atomic, Molecular and Optical Physics)
volume
65
issue
3
publisher
American Physical Society (APS)
external identifiers
  • wos:000174548500076
ISSN
1050-2947
DOI
10.1103/PhysRevA.65.032506
language
English
LU publication?
yes
id
b18848d4-1992-4daa-be7b-9fc668a6149b (old id 910168)
date added to LUP
2008-01-18 16:12:22
date last changed
2016-04-15 18:44:05
@article{b18848d4-1992-4daa-be7b-9fc668a6149b,
  abstract     = {A study of the influence of spin-orbit coupling and dynamical electron correlation on the polarizabilities of the halogen atoms in a variational treatment is presented. It is shown that for the heavier homologs it is necessary to replace the averaged values by individual component polarizabilities for the J=3/2 and J=1/2 atomic states due to the large spin-orbit coupling. A high level of correlation treatment by large-scale direct configuration interaction with up to quadruple excitations is maintained throughout. We, furthermore, put our relativistic two-component approach to the test by evaluating the change of picture effect on the polarizability values of the astatine atom arising from the neglect of a unitary transformation of the property operator to an approximate relativistic theory.},
  author       = {Fleig, Timo and Sadlej, AJ},
  issn         = {1050-2947},
  language     = {eng},
  number       = {3},
  publisher    = {American Physical Society (APS)},
  series       = {Physical Review A (Atomic, Molecular and Optical Physics)},
  title        = {Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations},
  url          = {http://dx.doi.org/10.1103/PhysRevA.65.032506},
  volume       = {65},
  year         = {2002},
}