Abstract
Theoretical calculations of the optical absorption and electron paramagnetic resonance (EPR) spectra of VO2+ in NaHC2O4 · H2O 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 ⊥ for VO2+ in NaHC2O4·H2O 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 VO2+ ions in NaHC2O4 · H2O crystals.
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