Theoretical investigations of the g-factors and hyperfine structure constants for a tetragonal Co2+ centre in NH4Cl crystal

摘要

The EPR g-factors g(), g(perpendicular to) and hyperfine structure constants A(), A(perpendicular to) for a tetragonal Co2+ centre, i.e.. Co(H2O)(2)Cl-4 centre, in NH4Cl crystal are calculated from the perturbation formulas based on a cluster approach. In these formulas, the parameters related to the contributions from the configuration interaction. the covalency effect and the low-symmetry crystal field can be obtained from the optical spectra and the structural model and data of the studied system. The core polarization constant it in the calculation formulas of hyperfine constants is used as an adjustable parameter. The calculated results are in good agreement with the observed values. [References: 30]