INVESTIGATIONS ON THE g FACTORS AND THE SUPERHYPERFINE PARAMETERS FOR THE TETRAGONALPd3+CENTERS INAgX(X=Cl,Br)

Abstract

The g factors and the superhyperfine parameters for the tetragonal Pd3+centers in AgX ( X = Cl , Br ) are theoretically investigated from the perturbation formulas of these parameters for a 4d7ion in tetragonally elongated octahedra In the calculations, the related molecular orbital coefficients and the unpaired spin densities of the ligands are determined quantitatively from the cluster approach in a uniform way. Both centers originate from substitutional Pd3+on Ag+site in AgX , with no charge compensator (silver vacancy) nearby. The [ PdX6]3-clusters suffer a relative elongation of 0.01 Å, (or 0.06 Å) along [1 0 0] (or C4) axis for X = Cl (or Br ) due to the Jahn–Teller effect The calculated g factors and the superhyperfine parameters based on the above Jahn–Teller elongations show good agreement with the experimental data.