SELF-CONSISTENT-FIELD MOLECULAR ORBITAL THEORY OF CHEMICAL BOND .I. FORMAL THEORY

被引：27

作者：

PETERS, D

机构：

[1] Institute of Molecular Biophysics, Florida State University, Tallahassee, FL

[2] Royal Holloway College, University of London, Englefield Green, Surrey

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 04期

关键词：

D O I：

10.1063/1.1672211

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 practical method of computing the self-consistent-field (SCF) localized molecular orbital (LMO) of a simple chemical bond in a large molecule is given. The method does not require the previous determination of all the canonical delocalized MO's of the entire molecule. The work is a step towards the unification of chemical valence theory and rigorous molecular quantum mechanics, and it sets up rigorous definitions of the various concepts used in chemical valence theory. This involves the use of a new secular determinant and the use of Rayleigh-Schrödinger perturbation theory in conjunction with the SCF MO theory in a way which is consistent with chemical valence theory.

引用

页码：1559 / &

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