Multi-configuration self-consistent wavefunctions of formaldehyde

被引：57

作者：

Levy, B. ^{[1
]}

机构：

[1] Ecole Normale Super, Chim Lab, F-75231 Paris 5, France

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 01期

关键词：

D O I：

10.1016/0009-2614(69)85022-0

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：

Four multi-configuration self-consistent wavefunctions of formaldehyde are calculated in a minimum basis of atomic orbitals. Final molecular orbitals are localized on the chemical bonds. Greatest contribution to the energy comes from the sigma-pi dispersion type interaction.

引用

页码：17 / 19

页数：3

共 7 条

[1] ORBITAL SELF-CONSISTENT-FIELD THEORY .I. GENERAL THEORY FOR MULTICONFIGURATIONAL WAVE FUNCTIONS [J].