Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

被引:63
|
作者
DeProft, F [1 ]
Liu, SB [1 ]
Parr, RG [1 ]
机构
[1] FREE UNIV BRUSSELS, FAC WETENSCHAPPEN, B-1050 BRUSSELS, BELGIUM
来源
JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 08期
关键词
D O I
10.1063/1.474657
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
New relations among reactivity descriptors are provided within the recently introduced modified isomorphic ensemble of density functional theory. In addition, expressions for the softness and hardness kernel are derived in the canonical, grand canonical, isomorphic and grand isomorphic ensemble. There results a new definition for the local hardness, eta(r)=[partial derivative u(r)/partial derivative N](sigma) = eta(sigma)-g(r), where g(r) = [partial derivative v(r)/partial derivative N](sigma) and sigma = rho/N is the shape factor. This identifies the local hardness as a function measuring the response of the system's external potential to a perturbation in electron number at a constant shape factor. Furthermore, it is shown that one cannot represent both local softness and local hardness unambiguously with one representation. (C) 1997 American Institute of Physics.
引用
收藏
页码:3000 / 3006
页数:7
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