A LOCAL MODEL FOR THE HARDNESS KERNEL AND RELATED REACTIVITY PARAMETERS IN DENSITY-FUNCTIONAL THEORY

被引：63

作者：

FUENTEALBA, P ^{[1
]}

机构：

[1] UNIV CHILE, FAC CIENCIAS, CMCA, SANTIAGO, CHILE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 15期

关键词：

D O I：

10.1063/1.470384

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 local density approximation is used to construct a model for the reactivity parameters defined in density functional theory, Starting from a model for the hardness kernel, equations are derived to compute the softness kernel, local softness and local hardness, global softness and global hardness, the Fukui function and also the electric dipole polarizability, A very simple functional is used to test the equations in some atomic systems. The results are promising. Extensions and applications of the model are discussed. (C) 1995 American Institute of Physics.

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页码：6571 / 6575

页数：5

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