HARDNESS AND SOFTNESS IN THE ABINITIO STUDY OF POLYATOMIC SYSTEMS

被引：64

作者：

GALVAN, M

DALPINO, A

JOANNOPOULOS, JD

机构：

[1] UNIV AUTONOMA METROPOLITANA IZTAPALAPA, DEPT QUIM, MEXICO CITY 09340, DF, MEXICO

[2] CTR TECN AEROESP, INST TECNOL AERONAUT, DEPT FIS, BR-12225 SAO PAULO, BRAZIL

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.70.21

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A combination of the maximum hardness (MH) principle and the local version of the hard and soft acids and bases (HSAB) principle is tested as a tool to describe the stability and reactivity of polyatomic systems. The local HSAB principle describes regional differences in reactivity whereas the MH principle selects the most stable configuration. This approach is tested using ab initio density functional theory techniques. Total-energy calculations fully confirm the validity of both principles.

引用

页码：21 / 24

页数：4

共 29 条

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