Perturbational relativistic-theory of electron spin resonance g-tensor

被引：13
|
作者：
Manninen, P
Vaara, J
Ruud, K
机构：
[1] Univ Helsinki, Dept Chem, Chem Phys Lab, FIN-00014 Helsinki, Finland
[2] Univ Oulu, Dept Chem Phys, NMR Res Grp, FIN-90014 Oulu, Finland
[3] Univ Tromso, Dept Chem, N-9037 Tromso, Norway
来源：
JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 03期
关键词：
D O I：
10.1063/1.1759321
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：
We carry out a complete treatment of the leading-order relativistic one-electron contributions, arising from the Breit-Pauli Hamiltonian, to the g-tensor of electron spin resonance spectroscopy. We classify the different terms and discuss their interpretation as well as give numerical ab initio estimates for the F-2(-), Cl-2(-), Br-2(-), and I-2(-). series, using analytical response theory calculations with. a multiconfigurational self-consistent field reference state. The results are compared to available experimental data. (C) 2004 American Institute of Physics.
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收藏
页码：1258 / 1265
页数：8
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