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.
Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules
BELANZONI, Paola
2002
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.File in questo prodotto:
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