On the nature of the collective quantum mechanical description of molecular atoms and bonds

被引：4

作者：

Carbo-Dorca, Ramon ^{[1
]}

机构：

[1] Univ Girona, Ctr Europeu Recerca Teor, Seccio Quim Quant & Matemat, Girona 17071, Catalonia, Spain

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2016年 / 54卷 / 07期

关键词：

First order density function; LCAO MO theory; Chemical atom and bond operators; Atom and bond expectation value matrix; ELECTRONIC POPULATION ANALYSIS; ENERGY DECOMPOSITION SCHEME; DENSITY-FUNCTIONAL THEORY; CHEMICAL VALENCE CONCEPTS; MULTIMOLECULAR POLYHEDRA; WAVE FUNCTIONS; ORIGIN SHIFT; REAL-SPACE; PARTICLE; SYSTEMS;

D O I：

10.1007/s10910-016-0629-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A discussion is carried on about how to characterize quantum mechanically chemical bonds within a molecular structure. Molecular atom- and atom pair-bond operators are constructed. Afterwards an atom and bond expectation values (A-BEV) matrix defined using expectation values of these operators. It is furthermore discussed how one can consider the complete sum of the A-BEV matrix as a collective quantum mechanical descriptor of the atoms and bonds attached to a molecular structure.

引用

页码：1440 / 1446

页数：7

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