Determination of Excitation Energies and Transition Moments in a Second Order Polarization Propagator Approach. Application to the Be Atom and the CH+ Molecule.

被引：37

作者：

Oddershede, Jens ^{[1
]}

Jorgensen, Poul ^{[1
]}

Beebe, Nelson H. F. ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1977年 / 12卷 / 04期

关键词：

D O I：

10.1002/qua.560120406

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：

Excitation energies and transition moments have been determined from a second order polarization propagator and the effect of including energy shifted denominators has been investigated. Results for Be and CH+ show a change of 2-5% for the transition moments and of 0-20% for the singlet excitation energies in a second order approach compared to a first order (time-dependent Hartree-Fock) approximation. Both Be and CH+ are triplet unstable in the time-dependent Hartree-Fock approximation. The triplet instability is removed for Be but not for CH+ in a second order polarization propagator approach.

引用

页码：655 / 670

页数：16

共 38 条

[1] TERM VALUES AND MOLECULAR PARAMETERS FOR CH AND CH+ [J].