GENERALIZED MOLECULAR-ORBITAL THEORY

被引：16

作者：

HALL, MB

机构：

[1] Department of Chemistry, Texas A and M University, College Station

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)87150-X

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 limited multi-configuration self-consistent field (MC SCF) theory is presented, in which all the highly occupied orbitals are associated with one Fock-like operator, while the weakly occupied ones are associated with a second Fock-like operator. Results for H2 and LiH are presented as successful tests of this simple procedure. © 1979.

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页码：461 / 464

页数：4

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