Theoretical studies of the optical and EPR spectra for VO^{2+} in Na_3C_6H_5O_7·2H_2O single crystal

Abstract

On the basis of the perturbation formulas for a d^1 configuration ion in a tetragonal crystal field, the three optical absorption bands and electron paramagnetic resonance (EPR) parameters (g factors g_i and hyperfine structure constants A_i for i = || and ⊥, respectively) of VO^{2+} in Na_3C_6H_5O_7·2H_2O (TSCD) single crystals were studied using the perturbation theory method. By simulating the calculated optical and EPR spectra to the observed values, local structure parameters and negative signs of the hyperfine structure constants A_i of the octahedral (VO_6)^{8-} cluster in TSCD single crystal can be obtained.

Keywords

• EPR
• optical spectra
• {VO}2+
• TSCD.
• VO^{2+}
• TSCD