Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory

被引:29
作者
Chamorro, E
Contreras, R
Fuentealba, P
机构
[1] Univ Chile, Fac Ciencias, Dept Quim, Santiago, Chile
[2] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile
关键词
D O I
10.1063/1.1327265
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
General and exact relationships within the nonlocal (pair-site) reactivity context are explicitly derived in the framework of density functional theory. The equations are expressed in terms of linear response functions and associated kernels of the Fukui function and its derivatives with respect to the electron number at constant external potential. It is shown that under a local approximation for the general nonlocal pair-site kernels, the nonlocality character of the chemical response must appear only implicitly through the changes in the chemical potential of the system. In the framework of a more general nonlocal reactivity theory, new relations can be written through the incorporation of more spatial coordinates. The case of a three-site equation between Fukui functions has been explored. (C) 2000 American Institute of Physics. [S0021- 9606(00)30648-1].
引用
收藏
页码:10861 / 10866
页数:6
相关论文
共 37 条