Theoretical investigations on the EPR parameters and optical spectra of VO2+ in KZnClSO4.3H2O

Lin J Z and Xiao Pei

Abstract

In this work, the electron paramagnetic resonance (EPR) parameters g factors g// and g┴ and the hyperfine structure constants A// and A┴ of a tetragonal VO2+ center in KZnClSO4.3H2O crystal are theoretically studied from the high order perturbation formulas of these parameters for a 3d1 ion in tetragonal symmetry (compressed octahedron). In these formulas, the contributions to the spin Hamiltonian parameters from the s-and p-orbitals as well as the spin-orbit coupling coefficient of the ligands are taken into account. The calculated EPR parameters and optical band positions in this work are in good agreement with the experimental data