State-interacting spin-orbit configuration interaction method for J-resolved anisotropic static dipole polarizabilities: Application to Al, Ga, In, and Tl atoms

被引:5
|
作者
Buchachenko, A. A. [1 ]
机构
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
基金
俄罗斯基础研究基金会;
关键词
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; HYPERFINE-STRUCTURE; RESONANCE LINES; STARK; PSEUDOPOTENTIALS; ALUMINUM; EUROPIUM;
D O I
10.1134/S0036024410130200
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The state-interacting spin-orbit (SO) configuration interaction (CI) method, which uses the non-relativistic CI wave functions as the basis of the total SO Hamiltonian matrix, is combined with the finite-field approach and applied to J-resolved anisotropic static dipole polarizabilities of the third-group atoms from Al to Tl. Comparison with available data reveals excellent performance of the method for atoms up to the fifth period (In), especially if the scalar relativitic and the high-level correlation corrections are included. The method performs worse for 6s (2)6p Tl atom, most likely due to growing effect of the second-order SO coupling. Refined values of all the scalar and the tensor ground-state non-relativistic and J-resolved polarizabilities and, whenever possible, excited-state polarizabilities, are recommended based on the calculations performed and thorough analysis of the literature data.
引用
收藏
页码:2325 / 2333
页数:9
相关论文
共 3 条