Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Theoretical studies of lattice distortions around the impurity ions in V2+ doped CdCl2, CdI2 and PbI2.

PMID 16458586


The lattice distortions around the impurity ions in V(2+) doped CdCl(2), CdI(2) and PbI(2) are theoretically studied from the perturbation formulas of the spin Hamiltonian (SH) parameters zero-field splitting, g factors and the hyperfine structure constants for a 3d(3) ion in trigonal symmetry based on the cluster approach. In these formulas, the contributions from the s-orbitals of the ligands are taken into account. Based on the studies, it is found that the local angles beta (between the impurity-ligand bonding lengths and the C(3) axis) in the impurity centers are smaller than the angles beta(H) in the hosts. The calculated SH parameters based on the above local angles beta show better agreement than those on neglecting of the ligand s-orbital contributions (and those on the host angles beta(H)) with the experimental data.