Electric dipole polarizabilities of the halogen atoms in 2P1/2 and 2P3/2 states:: Scalar relativistic and two-component configuration-interaction calculations -: art. no. 032506

被引:45
作者
Fleig, T
Sadlej, AJ
机构
[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden
[2] Free Univ Amsterdam, Fac Sci, NL-1081 HV Amsterdam, Netherlands
[3] Nicholas Copernicus Univ, Inst Chem, Dept Quantum Chem, PL-87100 Torun, Poland
来源
PHYSICAL REVIEW A | 2002年 / 65卷 / 03期
关键词
D O I
10.1103/PhysRevA.65.032506
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
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.
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页数:8
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