Definition of a Multicenter Bond Index

被引：228

作者：

Giambiagi, Mario ^{[1
]}

de Giambiagi, Myriam S. ^{[1
]}

Mundim, Kleber C. ^{[1
]}

机构：

[1] Ctr Brasileiro Pesquisas Fis, BR-22290 Rio De Janeiro, RJ, Brazil

来源：

STRUCTURAL CHEMISTRY | 1990年 / 1卷 / 05期

关键词：

D O I：

10.1007/BF00671228

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The tensor character of the first-order density matrix leads to the definition of an MO multicenter bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving "secondary" bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds.

引用

页码：423 / 427

页数：5

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