Abstract
Abstract In tetragonal ligand-field, based on the Zhao’s semi-SCF d-orbit wave functions model, the Macfarlane’s perturbation loop method and point-charge crystal field model, the third-order perturbation formulas of electron paramagnetic resonance parameters (zero-field splitting D and g- factors) for 3d 3/7 configuration ions have been constructed. In these formulas, the contributions from configuration interaction, covalency effect, Racah–Trees corrections and local structure distortion (Δ R ) have been considered. By using these formulas, the electron paramagnetic resonance parameters of Cr 3+ ion at tetragonal site in K 2 ZnF 4 crystal have been calculated. The theoretically calculated values are consistent with the experimentally observed.
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