Condensation of frontier molecular orbital Fukui functions

被引：149

作者：

Bulat, FA

Chamorro, E

Fuentealba, P

Toro-Labbé, A

机构：

[1] Pontificia Univ Catolica Chile, Fac Quim, Lab Quim Teor Computac, Santiago, Chile

[2] Univ Andres Bello, Fac Ecol & Recursos Nat, Dept Ciencias Quim, Santiago, Chile

[3] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 02期

关键词：

D O I：

10.1021/jp036416r

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：

A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis set-based condensation scheme and the reliability of the produced reactivity trends is compared. The AIM condensation scheme turns out to give the best results. Furthermore, the AIM atom condensed Fukui indexes can be formally proven to be nonnegative.

引用

页码：342 / 349

页数：8

共 33 条

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