Original Articles
Bao Fang Zhang
Abstract
The optical spectrum band positions and EPR parameters (g factors g//, g^ and hyperfine structure constants A// and A^) for VO2+ ions in zinc potassium phosphate hexahydrate are theoretically studied from the complete diagonalization (of energy matrix) method (CDM). In the calculation, the contributions to the EPR para- meters 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 show good agreement with the experimental data.