CHEMICAL HARDNESS IN DENSITY-FUNCTIONAL THEORY

被引：113

作者：

MAKOV, G

机构：

[1] Cavendish Laboratory, Cambridge CB3 0HE, Madingley Road

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 23期

关键词：

D O I：

10.1021/j100023a006

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：

Variations of the chemical hardness and other global molecular quantities are considered in ''pure-state'' density functional theory. It is found from symmetry considerations that the hardness is an extremum with respect to symmetry breaking variations about a symmetric configuration of the nuclei. The relation of this result to the principle of maximum hardness is discussed.

引用

页码：9337 / 9339

页数：3

共 15 条

[1]

Bronshtein IN, 1985, HDB MATH

[2] AB-INITIO SCF STUDY OF MAXIMUM HARDNESS AND MAXIMUM MOLECULAR VALENCY PRINCIPLES [J].