Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules
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2002-02-19
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Chemical Physics Letters
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ELSEVIER SCIENCE BV
Melbourne Authors
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Chemistry
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Journal Article
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Quiney, H. M. & Belanzoni, P. (2002). Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules. Chemical Physics Letters, 353 (3-4), pp.253-258. https://doi.org/10.1016/S0009-2614(01)01483-X.
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C1 - Journal Articles Refereed
Abstract
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.
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Quantum Chemistry; Chemical Sciences