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.

引用

页码：257 / 271

页数：15

共 51 条

[1]

Adamowic L., 1984, INT J QUANTUM CHEM S, V18, P245

[2] APPLICATION OF LINEAR RESPONSE FUNCTION-THEORY IN A COUPLED-CLUSTER FRAMEWORK CALCULATION OF PI-PI-STAR SINGLET EXCITATION-ENERGIES OF CONJUGATED SYSTEMS [J].