SPIN POTENTIAL IN KOHN SHAM THEORY

被引：75

作者：

GALVAN, M ^{[1
]}

VARGAS, R ^{[1
]}

机构：

[1] UNIV AUTONOMA METROPOLITANA IZTAPALAPA, DEPT QUIM, DIV CIENCIAS BASICAS & INGN, MEXICO CITY 09340, DF, MEXICO

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 04期

关键词：

D O I：

10.1021/j100183a026

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：

The spin potential, a recently defined quantity (Galvan, M.; Vela, A.; Gazquez, J. L. J. Phys. Chem. 1988, 92, 6470), is obtained for atoms from Z = 3 to Z = 54 within the framework of spin-polarized Kohn-Sham theory in the local density approximation. It is shown that this quantity has periodic behavior such as the electronegativity or ionization potential. A relationship between spin potential and processes in which the system changes its multiplicity at a constant number of electrons is established. This relationship is used to calculate pairing energies. Then, spin potential emerges as a measure of the tendency of a system to change its spin polarization.

引用

页码：1625 / 1630

页数：6

共 22 条

[1] MOLECULAR HARDNESS AND SOFTNESS, LOCAL HARDNESS AND SOFTNESS, HARDNESS AND SOFTNESS KERNELS, AND RELATIONS AMONG THESE QUANTITIES [J].