Theoretical Studies of the EPR Parameters for Rh⁺ in NaCl

Abstract

The electron paramagnetic resonance (EPR) parameters g factor and the hyperfine structure constant A factor for the substitutional Rh+ in NaCl are theoretically studied from the perturbation formulas of these parameters for a 4d8 ion in cubic octahedra. In these formulas, the ligand orbital and spin-orbit coupling contributions which were normally omitted in the previous studies are taken into account using the cluster approach. The calculated g and A factors are in good agreement with the experimental data. The ligand contributions to the EPR parameters are somewhat important and should be considered in the analysis of the EPR spectra for a 4d8 ion in chlorides. The local structure of this center is also discussed.