Popular electronic structure principles in a dynamical context

被引:324
作者
Chattaraj, PK
Sengupta, S
机构
[1] Department of Chemistry, Indian Institute of Technology
关键词
D O I
10.1021/jp961096f
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
To understand the implications of the electronegativity equalization principle, the maximum hardness principle, the minimum polarizability principle, and the maximum entropy principle in a time dependent situation, a charge transfer process from a Be atom to an alpha-particle is studied within a quantum fluid density functional framework. It is observed that in general a system tries to evolve to a state associated with maximum hardness, maximum entropy, and minimum polarizability values.
引用
收藏
页码:16126 / 16130
页数:5
相关论文
共 71 条