Electron localization function from density components

被引：23

作者：

Pilme, Julien ^{[1
]}

机构：

[1] UPMC Univ Paris 06, Sorbonne Univ, CNRS, Lab Chim Theor, CC 137,4 Pl Jussieu, F-75252 Paris 05, France

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2017年 / 38卷 / 04期

关键词：

ELF; decomposition; spin-density; localization; Fukui; sigma; pi; nucleophile; TOPOLOGICAL ANALYSIS; LOCALIZABILITY; SEPARATION;

D O I：

10.1002/jcc.24672

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This work addresses the decomposition of the Electron Localization Function (ELF) into partial density contributions using an appealing split of kinetic energy densities. Regarding the degree of the electron localization, the relationship between ELF and its usual spin-polarized formula is discussed. A new polarized ELF formula, built from any subsystems of the density, and a localization function, quantifying the measure of electron localization for only a subpart of the total system are introduced. The methodology appears tailored to describe the electron localization in bonding patterns of subsystems, such as the local nucleophilic character. Beyond these striking examples, this work opens up opportunities to describe any electronic properties that depend only on subparts of the density in atoms, molecules, or solids. (c) 2016 Wiley Periodicals, Inc.

引用

页码：204 / 210

页数：7

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