EFFECT OF LIGAND-FIELD TERMS IN APPROXIMATE MOLECULAR-ORBITAL CALCULATIONS ON METAL COMPLEXEES

被引：46

作者：

CANADINE, RM

HILLIER, IH

机构：

[1] I.C.I. Limited, Petrochemical and Polymer Laboratory, Heath, Runcorn, Clieshire

[2] Chemistry Department, The University, Manchester

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 07期

关键词：

D O I：

10.1063/1.1671495

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：

An approximate molecular-orbital scheme is developed and used to assess the contribution of ligand-field terms in calculations of the electronic structure of inorganic complexes. Comparative calculations on the MnO4 - ion by this and other methods are presented, and it is shown that the self-consistent charge distribution, and hence the interpretation of the nature of the bonding, is critically dependent on the formalism of the off-diagonal elements.

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页码：2984 / &

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HILLER IH, TO BE PUBLISHED