Some remarks on multi-center bond index

被引：27

作者：

Sannigrahi, AB ^{[1
]}

Kar, T

机构：

[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[2] So Illinois Univ, Dept Chem, Carbondale, IL 62901 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 299卷 / 05期

关键词：

D O I：

10.1016/S0009-2614(98)01267-6

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 basic mathematical structure and the inherent limitations of the bond index model are critically examined. It is then compared with a similar model where the bonding indices are defined in terms of multi-center effective pair populations derived from pair densities. The two models, although they differ in the basic approach, are shown to be equivalent for bond indices of even rank deduced from an RHF wavefunction. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：518 / 526

页数：9

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