The hard and soft acids and bases principle

被引：59

作者：

Gazquez, JL

机构：

[1] Universidad Autonoma, Metropolitana-Iztapalapa, Mexico

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 26期

关键词：

D O I：

10.1021/jp970643+

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：

Making use of the approximate expression for the total energy E of a system, in terms of the chemical potential mu and the hardness eta, E[rho] = N-e mu - 1/2N(e)(2) eta + E-core[rho], where N-e is an effective number of valence electrons and E-core[rho] represents the core contribution to the total energy, it is shown that the interaction between species whose softnesses are approximately equal is energetically favored, relative to the interaction between species whose softnesses are very different from each other.

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页码：4657 / 4659

页数：3

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