Investigations of the optical and EPR spectra for VO~(2+) in NaHC_2O_4 centre dot H_2O single crystals

摘要

Theoretical calculations of the optical absorption and electron paramagnetic resonance (EPR) spectra of VO~(2+) in NaHC_2O_4 centre dot H_2O single crystals were performed using the complete diagonalization energy matrix method (CDM) and the perturbation theory method (PTM) for the 3d~1 electronic configuration. The calculated results are in good agreement with experimental results. The negative signs of hyperfine structure constants A|| and A perpendicular for VO~(2+) in NaHC_2O_4 centre dot H_2O single crystals are suggested from the calculations. Comparison of the two calculation methods indicates that the PTM is a good approximation of CDM and that both theoretical methods are valid in interpretation of the optical and EPR spectra for VO~(2+) ions in NaHC_2O_4 centre dot H_2O crystals.