3-CENTER BOND INDEX

被引：110

作者：

SANNIGRAHI, AB

KAR, T

机构：

[1] Department of Chemistry, Indian Institute of Technology, Kharagpur

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(90)87254-O

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 bond index for a multi-center bond has been defined from a generalized SCF density matrix. Using this definition, we have calculated the three-center bond indices (IABC) for a number of molecules. It has been observed that IABC is positive and appreciably high (≥ 0.1) only for those three-center bonds which can be obtained from localized MO calculations. In other cases, IABC is either negative or very close to zero. © 1990.

引用

页码：569 / 572

页数：4

共 10 条

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