The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules

被引：1547

作者：

vanLenthe, E

Snijders, JG

Baerends, EJ

机构：

[1] Afdeling Theoretische Chemie, Vrije Universiteit, 1081 HV Amsterdam

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 15期

关键词：

D O I：

10.1063/1.472460

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：

In this paper we will calculate the effect of spin-orbit coupling on properties of closed shell molecules, using the zero-order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules. (C) 1996 American Institute of Physics.

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页码：6505 / 6516

页数：12

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