期刊
CHEMICAL PHYSICS LETTERS
卷 353, 期 3-4, 页码 253-258出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)01483-X
关键词
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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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