Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl 6 ) 4- coordination complex in MCl:V 2+ (M=Na, K, Rb) systems

By simulating the electron paramagnetic resonance (EPR) and optical spectra on the basis of the 120×120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl:V2+ (M=Na, K, Rb) systems at 77 K, 195 K and RT (room temperature 295 K or 302 K), respectively. The theoretical results indicate that there exists a compressed distortion in MCl:V2+ systems. Meanwhile, it finds that the structure parameters R1, R2 and |△R| (= R1-R2) increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs.△R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.