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
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/910168
- author
- Fleig, Timo LU and Sadlej, AJ
- organization
- publishing date
- 2002
- 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}},
}