Theoretical explanation for Raman and ESR spectra of V3+ions in salt guanidinium vanadium sulfate hexahydrate

Abstract The Raman spectra and electronic spin resonance (ESR) parameters (spin-Hamiltonian parameter g factors, zero-field splitting parameter D, and hyperfine structure constant A) for the trigonal V3+ centers in salt guanidinium vanadium sulfate hexahydrate (GVSH) are calculated from the complete diagonalization (of energy matrix) method. The theoretical results are in agreement with the experimental findings and the trigonal crystal-field parameters are determined. The difficulty in explaining ESR parameters of V3+ in GVSH is removed. Keywords: crystal-field theoryRaman spectraESR(C(NH2)3V(SO4)2 ·6H2OV3+ Acknowledgements This project was supported by the National Natural Science Foundation of China (Grant No. 11104366), the Foundation of the Research Group for Universities of Chongqing (Grant No. 201023), and the Natural Science Foundation Project of CQ (Grant No. CSTC2011jjA50015).