Theoretical investigation of optical and EPR spectra for nickel (II) in ANSH crystal

Based on the semi-self-consistent field (semi-SCF) d-orbital theory and point charge model, we have studied the optical spectra by the complete diagonalizing (of energy matrix) method (CDM) and electronic paramagnetic resonance (EPR) spectra by the perturbation theory method (PTM) for Ni2+ center in the ammonium nickel(II) sulfate hexahydrate [(NH4)2Ni(SO4)·6H2O, abbr. ANSH] crystal. The structural parameters of the ANSH crystal have been obtained and theoretical results agree well with the experimental findings.