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

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ADAMS, WH
[J]. PHYSICAL REVIEW, 1967, 156 (01): : 109 - &
[2] HIRSCHFELDER JO, 1967, INTERMOLECULAR FORCE, P37
[3] DIRECT DETERMINATION OF NATURAL ORBITALS + NATURAL EXPANSION COEFFICIENTS OF MANY-ELECTRON WAVEFUNCTIONS .1. NATURAL ORBITALS IN GEMINAL PRODUCT APPROXIMATION
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (12) : 3640 - &
[4] Levy B., 1968, INT J QUANTUM CHEM, V2, P307, DOI 10.1002/qua.560020210
[5] Longuet-Higgins H., 1966, QUANTUM THEORY ATOMS, P105
[6] RECALCULATION OF FORMALDEHYDE WAVE FUNCTIONS
NEWTON, MD
PALKE, WE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (06) : 2329 - &
[7] COMPLETE MULTI-CONFIGURATION SELF-CONSISTENT FIELD THEORY
VEILLARD, A
CLEMENTI, E
[J]. THEORETICA CHIMICA ACTA, 1967, 7 (02): : 133 - &

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