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.
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页码：253 / 258
页数：6
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