Theoretical studies of the optical and EPR spectra for VO$^{2+}$ in Na$_{3}$C$_{6}$H$_{5}$O$_{7}\cdot 2$H$_{2}$O single crystal

TL;DR

This paper uses perturbation theory to analyze the optical and EPR spectra of VO$^{2+}$ ions in a specific crystal, revealing local structure details and hyperfine interactions.

Contribution

It provides a theoretical framework for interpreting optical and EPR spectra of VO$^{2+}$ in a tetragonal crystal field, including local structure parameters.

Findings

Calculated spectra match observed data

Determined local structure parameters

Identified negative hyperfine constants signs

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 $\perp$, respectively) of VO$^{2+}$ in Na$_{3}$C$_{6}$H$_{5}$O$_{7}\cdot2$H$_{2}$O 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 trisodium citrate dehydrate single crystal can be obtained.