HARDNESSES FROM ELECTROSTATIC POTENTIALS

被引：25

作者：

HARBOLA, MK

PARR, RG

LEE, CT

机构：

[1] Department of Chemistry, University of North Carolina, Chapel Hill

[2] IBM Corporation, Dept. 48B-428, Kingston, NY 12401, Neighborhood Road

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 09期

关键词：

D O I：

10.1063/1.460443

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：

By generalization of a method due to Politzer et al. [J. Chem. Phys. 79, 3859 (1983)], it is demonstrated how the absolute hardness of an electronic system can be determined from the electrostatic potential, as a function of position of the system and its positive and negative ions. It is shown that to good accuracy the hardness is one-half the electrostatic potential at the covalent radius due to the Fukui function.

引用

页码：6055 / 6056

页数：2

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