A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS

被引：5810

作者：

BECKE, AD

EDGECOMBE, KE

机构：

[1] Department of Chemistry, Queen's University, Kingston

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 09期

关键词：

D O I：

10.1063/1.458517

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：

We introduce in this work a new approach to the identification of localized electronic groups in atomic and molecular systems. Our approach is based on local behavior of the Hartree-Fock parallel-spin pair probability and is completely independent of unitary orbital transformations. We derive a simple "electron localization function" (ELF) which easily reveals atomic shell structure and core, binding, and lone electron pairs in simple molecular systems as well. © 1990 American Institute of Physics.

引用

页码：5397 / 5403

页数：7

共 26 条

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