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

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