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

页码：15 / 19

页数：5

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