The electron localization function (ELF) and its relatives: interpretations and difficulties

被引：159

作者：

Savin, A

机构：

[1] CNRS, Lab Chim Theor, F-75252 Paris, France

[2] Univ Paris 06, F-75252 Paris, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 727卷 / 1-3期

关键词：

electron localization function; localized orbital locator; electrons;

D O I：

10.1016/j.theochem.2005.02.034

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：

ELF is a function of the 3D-coordinates which is large in the regions where orbitals localize. It is closely related to LOL and the Fermi hole mobility function. While it has been used with considerable success for analyzing the chemical bond in molecules and crystals, it seems to have some intrinsic limits, which are discussed. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：127 / 131

页数：5

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