Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

被引：170

作者：

DeProft, F

Martin, JML

Geerlings, P

机构：

[1] FREE UNIV BRUSSELS, FAC WETENSCHAPPEN, B-1050 BRUSSELS, BELGIUM

[2] LIMBURGS UNIV CENTRUM, INST SCI MAT, DEPT SBG, B-3590 DIEPENBEEK, BELGIUM

[3] UNIV INSTELLING ANTWERP, INST MAT SCI, DEPT CHEM, B-2610 Antwerp, BELGIUM

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 256卷 / 4-5期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(96)00469-1

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：

The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui functions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield results close to accurate electron correlation methods if basis sets of sufficient quality are used.

引用

收藏

页码：400 / 408

页数：9

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