Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

被引：87

作者：

Vahtras, O ^{[1
]}

Minaev, B ^{[1
]}

Agren, H ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys & Measurement Technol, SE-58183 Linkoping, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 281卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(97)01169-X

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：

A response theory algorithm is derived for calculations of the second-order contribution to the electronic g-tensor, that is the combined perturbation of the orbital Zeeman effect and spin-orbit coupling, for single-and multiconfiguration reference states. Sample calculations are carried out for the NH and O-2 molecules, comparing with experimental data and testing different parametrizations of the wavefunctions. (C) 1997 Elsevier Science B.V.

引用

页码：186 / 192

页数：7

共 35 条

[1]

ANDERSSON K, 1994, MOLCAS VERSION 3 DEP

[2] ROTATIONAL ANALYSIS OF ND A 3PI-X 3SIGMA- (0,0) BAND [J].

BOLLMARK, P ;

KOPP, I ;

RYDH, B .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1970, 34 (03) :487-&

[3] PARAMAGNETIC RESONANCE ABSORPTION IN MOLECULAR OXYGEN [J].

BOWERS, KD ;

KAMPER, RA ;

LUSTIG, CD .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1959, 251 (1267) :565-574

[4] HIGH-PRECISION ZEEMAN EFFECT IN O2 AND SO [J].

CHRISTENSEN, H ;

VESETH, L .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1978, 72 (03) :438-444

[5] RELATIONSHIP BETWEEN ELECTRON SPIN ROTATION COUPLING CONSTANTS AND G-TENSOR COMPONENTS [J].

CURL, RF .

MOLECULAR PHYSICS, 1965, 9 (06) :585-&

[6]

DALGARD E, 1975, INT J QUANTUM CHEM S, V9, P269

[7] THE 0-0 AND 1-0 BANDS OF THE A(PI-3-I)-X(SIGMA-3-) SYSTEM OF NH [J].

DIXON, RN .

CANADIAN JOURNAL OF PHYSICS, 1959, 37 (10) :1171-&

[8] SPIN POLARIZATION IN RESTRICTED ELECTRONIC-STRUCTURE THEORY - MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF HYPERFINE COUPLING-CONSTANTS [J].

FERNANDEZ, B ;

JORGENSEN, P ;

BYBERG, J ;

OLSEN, J ;

HELGAKER, T ;

JENSEN, HJA .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (05) :3412-3419

[9] G-FACTORS AND RELATED MAGNETIC-PROPERTIES OF MOLECULES - FORMULATION OF THEORY AND CALCULATIONS FOR H-2+, HD+, AND D2+ [J].

HEGSTROM, RA .

PHYSICAL REVIEW A, 1979, 19 (01) :17-30

[10]

HELGAKER T, DALTON 2 ORDER MCSCF

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