Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules

被引：36

作者：

Quiney, HM ^{[1
]}

Belanzoni, P

机构：

[1] Univ Melbourne, Sch Chem, Melbourne, Vic 3010, Australia

[2] Univ Perugia, Dipartimento Chim, I-06100 Perugia, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 353卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)01483-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：

The four-component formulation of the Dirac-Hartree-Fock (DHF) approximation is used to calculate the electronic g-tensors and nuclear hyperfine interaction A-tensors for a number of open-shell diatomic species. The four-component approach makes it possible to include all relativistic single-particle effects involving the calculated magnetic interactions within the spinor structure, using a compact computational formulation. Results for most of the molecules investigated here are in good agreement with experiment. (C) 2002 Published by Elsevier Science B.V.

引用

页码：253 / 258

页数：6

共 10 条

[1]

Abragam A., 1986, ELECT PARAMAGNETIC R

[2] RELATIVISTIC EFFECTS ON MOLECULAR HYPERFINE INTERACTIONS - APPLICATION TO XEF AND CSO [J].

ARRATIA-PEREZ, R ;

CASE, DA .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (10) :4939-4949

[3]

BETHE HA, 1957, QUANTUM MECH ONE 2 E

[4] THEORY OF ZEEMAN EFFECT IN GROUND MULTIPLETS OF RARE-EARTH ATOMS [J].

JUDD, BR ;

LINDGREN, I .

PHYSICAL REVIEW, 1961, 122 (06) :1802-&

[5]

Lindgren I., 1974, Case Studies in Atomic Physics, V4, P93

[6] Ab initio relativistic quantum chemistry:: four-components good, two-components bad! [J].

Quiney, HM ;

Skaane, H ;

Grant, IP .

ADVANCES IN QUANTUM CHEMISTRY, VOL 32: QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT II, 1998, 32 :1-49

[7]

Saunders V. R., 1983, Methods in Computational Molecular Physics. Proceedings of the NATO Advanced Study Institute, P1

[8] THEORY OF HYPERFINE STRUCTURE [J].

SCHWARTZ, C .

PHYSICAL REVIEW, 1955, 97 (02) :380-395

[9] Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects [J].

van Lenthe, E ;

van der Avoird, A ;

Wormer, PES .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (12) :4783-4796

[10]

Weltner W., 1983, MAGNETIC ATOMS MOL

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