Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters

被引：17

作者：

Bagus, PS ^{[1
]}

Clotet, A ^{[1
]}

Curulla, D ^{[1
]}

Illas, F ^{[1
]}

Ricart, JM ^{[1
]}

机构：

[1] UNIV ROVIRA & VIRGILI, DEPT QUIM, TARRAGONA 43005, SPAIN

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1997年 / 119卷 / 1-3期

关键词：

charge displacement analysis; atomic charges; methane; manganese oxide; chemisorption; copper;

D O I：

10.1016/S1381-1169(97)80041-6

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：

A new method, termed CDA, for charge distribution analysis, to estimate net charges of atoms in molecules or clusters is proposed. The method is based on well defined physical quantities and avoids many of the shortcomings of the Mulliken population analysis while keeping the idea that charge or electronic density on atoms is defined through their basis functions. Several examples, including the CH4 molecule, bulk MnO and chemisorption of O and CN on Cu(100), are presented.

引用

页码：3 / 10

页数：8

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