Abstract
In order to overcome the difficulties, which arose in previous works, in explaining the electron paramagnetic resonance (EPR) parameters and their pressure-induced shifts for the Na 2ZnCl 4·3H 2O:Mn 2+ crystal, in this work exact complete energy diagonalization calculations were completed based on the analytical expressions for the EPR parameters of 3d 5 ions in trigonal symmetry field proposed by Zhao. Results show that, in contrast with some authors, the local structure of Mn 2+ in Na 2ZnCl 4·3H 2O is C 3 v symmetry with four Cl − ligands instead of [MnCl 3·H 2O] −. The values of D and a and their pressure-induced shifts deduced are in good agreement with the experimental data.
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