Spin-orbit coupling constants of transition metal atoms and ions in density functional theory

被引：51
|
作者：
Vijayakumar, M [1 ]
Gopinathan, MS [1 ]
机构：
[1] INDIAN INST TECHNOL, DEPT CHEM, MADRAS 600036, TAMIL NADU, INDIA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 361卷
关键词：
density functional theory; local density functional; spin-orbit coupling constant; transition metal atoms;
D O I：
10.1016/0166-1280(95)04297-0
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：
Spin-orbit coupling constants for various orbitals of first-, second- and third-row transition metal atoms and ions have been calculated using a quasi-relativistic density functional method reported earlier by us. Our results are comparable with the fully relativistic Dirac-Hartree-Fock method and with available experimental values.
引用
收藏
页码：15 / 19
页数：5
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