ATOMIC CHARGES IN MULTIPLE-SCATTERING MOLECULAR-ORBITAL METHOD

被引：26

作者：

LARSSON, S ^{[1
]}

机构：

[1] UPPSALA UNIV,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN

来源：

THEORETICA CHIMICA ACTA | 1978年 / 49卷 / 01期

关键词：

Atomic charges in molecules; Back bonding; Multiple scattering MO theory;

D O I：

10.1007/BF00552737

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：

The concept of atomic charges in molecular orbital theory is discussed. A definition which pays special attention to the behaviour of the orbitals close to the atomic nuclei, is suggested. This new definition is particularly simple to apply in the multiple scattering method. Some transition metal complexes are considered as examples. The existence of the back donation effect is demonstrated for a series of octahedral cyanides. © 1978 Springer-Verlag.

引用

页码：45 / 53

页数：9

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