The local lattice structure and EPR parameters (D, g(parallel to), g(perpendicular to)) have been studied systematically on the basis of the complete energy matrix for a d(3) configuration ion in a trigonal ligand field. By simulating the calculated optical and EPR spectra data to the experimental results, the local distortion parameters (Delta R, Delta theta) are determined for V(2+) ions in CdCl(2) and CsMgCl(3) crystals, respectively. The results show that the local lattice structure of CdCl(2):V(2+) system exhibits a compression distortion (Delta R= -0.0868 angstrom) while that of CsMgCl(3):V(2+) system exists an elongation distortion (Delta R= 0.0165 angstrom). The different distortion may be ascribed to the fact that the radius of V(2+) ion is smaller than that of Cd(2+) ion or larger than that of Mg(2+) ion. Moreover, the relationships between EPR parameter D and local structure parameters (R, theta) as well as the orbital reduction factor k and g-factors (g(parallel to), g(perpendicular to)) are discussed. (C) 2010 Elsevier Ltd. All rights reserved.
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