Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules

被引：23

作者：

Otero, Nicolas ^{[1
]}

Mandado, Marcos ^{[1
]}

Mosqueraa, Ricardo A. ^{[1
]}

机构：

[1] Univ Vigo, Fac Quim, Dept Quim Fis, Vigo 36310, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 23期

关键词：

D O I：

10.1063/1.2741263

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 analysis of previously reported shortcomings of the condensed Fukui functions obtained making use of the quantum theory of atoms in molecules indicates these drawbacks are due to the inadequacy of the definition employed to compute them and not to the partitioning. A new procedure, which respects the mathematical definition and solves these problems, is presented for the calculation of condensed Fukui functions for atomic basins defined according to the quantum theory of atoms in molecules. It is tested in a set of 18 molecules, which includes the most controversial reported cases. (c) 2007 American Institute of Physics.

引用

页数：6

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