FOCK SPACE MULTIREFERENCE COUPLED-CLUSTER STUDY OF TRANSITION-MOMENT AND OSCILLATOR STRENGTH

被引：6
|
作者：
BARYSZ, M
机构：
[1] Institute of Chemistry, Silesian University, Katowice, 40-006
来源：
THEORETICA CHIMICA ACTA | 1995年 / 90卷 / 04期
关键词：
COUPLED CLUSTER METHOD; FOCK-SPACE FORMALISM; EXCITATION ENERGIES; TRANSITION MOMENT; OSCILLATOR STRENGTH;
D O I：
10.1007/BF01113471
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：
A method of calculating transition moment and oscillator strength within the framework of the Fock space multi-reference coupled cluster method is described. Diagrammatic technique is used to obtain coupled cluster equations. The general form of equations for the transition moment between N-electron ground and excited states is obtained. MBPT analysis of the final equations is done. The excitation energies, dipole transition moments and oscillator strengths for the CH+ molecule are calculated.
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页码：257 / 271
页数：15
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