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.

引用

收藏

页码：6505 / 6516

页数：12

相关论文

共 51 条

[1]

[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

[2] RELATIVISTIC CONFIGURATION-INTERACTION CALCULATIONS OF THE LOW-LYING STATES OF TIF [J].

BALASUBRAMANIAN, K .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3741-3746

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :2155-2160

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES [J].

BECKE, AD ;

SAVIN, A ;

STOLL, H .

THEORETICA CHIMICA ACTA, 1995, 91 (3-4) :147-156

[6] A RELATIVISTIC LCAO HARTREE-FOCK-SLATER INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF THE ACTINOCENES TH(COT)2, PA(COT)2, U(COT)2, NP(COT)2, PU(COT)2 [J].

BOERRIGTER, PM ;

BAERENDS, EJ ;

SNIJDERS, JG .

CHEMICAL PHYSICS, 1988, 122 (03) :357-374

[7] REGULAR 2-COMPONENT PAULI-LIKE EFFECTIVE-HAMILTONIANS IN DIRAC THEORY [J].

CHANG, C ;

PELISSIER, M ;

DURAND, P .

PHYSICA SCRIPTA, 1986, 34 (05) :394-404

[8] ELECTRONIC DIPOLE AND TRANSITION MOMENTS FROM THE RELATIVISTIC CL WAVE-FUNCTION - APPLICATION TO HL [J].

CHAPMAN, DA ;

BALASUBRAMANIAN, K ;

LIN, SH .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (09) :5325-5328

[9] THEORETICAL-STUDY OF THE NEGATIVE-IONS OF HBR AND HI [J].

CHAPMAN, DA ;

BALASUBRAMANIAN, K ;

LIN, SH .

PHYSICAL REVIEW A, 1988, 38 (12) :6098-6106

[10]

Condon E. U., 1951, THEORY ATOMIC SPECTR

← 1 2 3 4 5 6 →