An electron number distribution view of chemical bonds in real space

被引：51

作者：

Pendas, A. Martin ^{[1
]}

Francisco, E. ^{[1
]}

Blanco, M. A. ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 09期

关键词：

D O I：

10.1039/b616310f

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：

Several key concepts of chemical bonding theory, such as electron pair sharing, polarity, charge transfer, multiple bonding, etc., are shown to be recovered from the statistical properties of multivariate electron number distribution functions. The latter are constructed from the real-space atomic partition provided by the quantum theory of atoms in molecules. We present the basic formalism and several exemplifying calculations.

引用

页码：1087 / 1092

页数：6

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