Long-range coefficients for the low-lying electronic states of LiB

被引:12
|
作者
Pouchan, C
Rerat, M
机构
[1] Lab. de Chim. Structurale - UMR 5624, Univ. de Pau et des Pays de l'Adour, 64000 Pau, I.F.R. - Rue Jules Ferry
关键词
D O I
10.1016/0009-2614(96)00559-3
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
Dynamic electric dipole polarizabilities of Li (S-2; P-2), and B (P-2) are obtained by a time dependent gauge invariant method, C-6 coefficients are deduced from the fit of sum-over-states functions to the dynamic polarizabilities at imaginary frequencies, in taking the first oscillator strength and transition energy values calculated at the configuration interaction level as starting points. The dispersion coefficients for the low-lying electronic states of LiB that dissociate into (LiS)-S-2(2s(1))+(BP)-P-2(2p(1)) and (LiP)-P-2(2p(1))+(BP)-P-2(2p(1)) are reported.
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页码:409 / 413
页数:5
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