Theoretical and Experimental Studies of the Molecular Orbital Bonding Coefficients for Cu2+ Ion in Cesium Hydrogen Oxalate Single Crystals

Abstract

Electron paramagnetic resonance (EPR) and optical absorption spectra of Cu2+ ions in cesium hydrogen oxalate single crystals have been investigated at room temperature. The spin-Hamiltonian parameters (g and A), have been determined. Crystalline field around the Cu2+ ion is almost axially symmetric. The results show a single paramagnetic site which confirms the triclinic crystal symmetry. Molecular orbital bonding coefficients are studied from the EPR and optical data. Theoretical octahedral field parameter and the tetragonal field parameters have been evaluated from the superposition model. Using these parameters, various bonding parameters are analyzed and the nature of bonding in the complex is discussed. The theoretical results are supported by experimental results. © 2016 AIP Publishing LLC.