Reactivity indices and response functions in density functional theory

被引：18

作者：

Fuentealba, P

机构：

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

[2] Univ Chile, Fac Ciencias, Ctr Mecan Cuantica Aplicada, Santiago, Chile

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 433卷

关键词：

density functional theory; linear response functions; softness and hardness;

D O I：

10.1016/S0166-1280(98)00017-7

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 hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. It is based in the relationship between the hardness and softness kernels and the linear response functions. As an example, the reactivity indices are extracted from an approximated model for the linear response function. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

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收藏

页码：113 / 118

页数：6

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