MOLECULAR TRANSITION-MOMENT CALCULATIONS BY INTERMEDIATE-OPERATOR QUASI-DEGENERATE PERTURBATION-THEORY - A COMPARISON WITH FULL CI DATA

被引：12

作者：

ZAITSEVSKII, AV ^{[1
]}

DEMENTEV, AI ^{[1
]}

机构：

[1] ALL UNION RES CTR SURFACE & VACUUM INVEST,MOSCOW 117334,USSR

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 168卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)85677-5

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 intermediate Hamiltonian concept is extended to treat molecular properties other than the energy. Transition moments for low-energy vertical excitations of the CH+-ion and the X 2Π - A 2Σ+ transition of the OH molecule are computed using QDPT for the intermediate Hamiltonian and the intermediate dipole operator. The results are compared with the full CI lowest-order limit for the orbital bases. © 1990.

引用

页码：589 / 592

页数：4

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