Abstract
The zero-field splitting of the S state due to the virtual electron transfer processes from the ligands into an unfilled shell of a paramagnetic ion has been calculated. A simple analytical formula has been deduced for the spin-Hamiltonian parameters. The paramagnetic centres: , , and with y = 0.91, 0.95 have been considered as an example. In all cases the calculated values of the D-parameter are in agreement with the electron paramagnetic resonance data within an order of magnitude and in the sign as well.
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