Theoretical explanation of electron paramagnetic resonance spectral data in vanadyl doped CdNaPO4•6H2O crystal

The electron paramagnetic resonance in vanadyl, i.e., VO2+, doped CdNaPO4 center dot 6H(2)O has been theoretically studied in the present work. The spin Hamiltonian parameters g factors (g(parallel to) and g(perpendicular to)), dipolar hyperfine coupling parameters A (A(parallel to) and A(perpendicular to)) and Fermi contact interaction parameter, K, have been calculated by double spin-orbit coupling parameters model and high-order perturbation formulas. It has been found that V4+ ions in the crystal exist as VO2+ in octahedral coordination with a large tetragonal distortion. Results suggest that the quantity of tetragonal distortion of the [VO6](8-) cluster is Delta R = 0.4707 angstrom. The validity of theoretical EPR data has also been discussed. (C) 2013 Elsevier GmbH. All rights reserved.