Hardness and softness reactivity kernels within the spin-polarized density-functional theory

被引：29

作者：

Chamorro, E

De Proft, F

Geerlings, P

机构：

[1] Univ Andres Bello, Fac Ecol & Recursos Nat, Dept Ciencias Quim, Santiago, Chile

[2] Vrije Univ Brussels, Fac Sci, Dept Gen Chem, ALGC, B-1050 Brussels, Belgium

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 15期

关键词：

D O I：

10.1063/1.2072907

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：

Generalized hardness and softness reactivity kernels are defined within a spin-polarized density-functional theory (SP-DFT) conceptual framework. These quantities constitute the basis for the global, local (i.e., r-position dependent), and nonlocal (i.e., r and r(')-position dependents) indices devoted to the treatment of both charge-transfer and spin-polarization processes in such a reactivity framework. The exact relationships between these descriptors within a SP-DFT framework are derived and the implications for chemical reactivity in such context are outlined. (c) 2005 American Institute of Physics.

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页数：6

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