PRINCIPLE OF MAXIMUM HARDNESS - AN ABINITIO STUDY

被引：97

作者：

PAL, S

VAVAL, N

ROY, R

机构：

[1] National Chemical Laboratory, Physical Chemistry Division

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 17期

关键词：

D O I：

10.1021/j100119a025

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：

In this paper we test the principle of maximum hardness through an accurate quantum chemical calculation. Computations include extensive correlation and relaxation effects for the calculation of ionization potential and electron affinity. The molecule water has been chosen as a primary test case.

引用

页码：4404 / 4406

页数：3

共 18 条

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