Negative and infinite Fukui functions:: The role of diagonal dominance in the hardness matrix

被引：53

作者：

Bultinck, P

Carbó-Dorca, R

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2003年 / 34卷 / 1-2期

关键词：

electronegativity equalization method; Fukui function; hardness; conceptual DFT;

D O I：

10.1023/A:1025136721324

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The possible genesis of negative atom condensed Fukui functions is discussed based on hardness kernel matrix relationships. The recent hypothesis that diagonal dominance of the hardness matrix is a requirement for positive Fukui functions is proven, and general considerations also predict the possibility of regions with numerically unstable Fukui functions, including discontinuities.

引用

收藏

页码：67 / 74

页数：8

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