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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
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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
external identifiers
  • wos:000174548500076
  • scopus:85035280800
ISSN
1050-2947
DOI
10.1103/PhysRevA.65.032506
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
b18848d4-1992-4daa-be7b-9fc668a6149b (old id 910168)
date added to LUP
2016-04-01 11:38:38
date last changed
2023-01-02 21:15:49
@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}},
  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}},
  doi          = {{10.1103/PhysRevA.65.032506}},
  volume       = {{65}},
  year         = {{2002}},
}