Molecular Orbital Approximation Study of the Co2+ Impurity in ZnSe – Ligand Hyperfine Structure

Abstract

AbstractFor the complex of tetrahedral symmetry given by a Co2+ ion and its neighbours in a ZnSe crystal molecular orbitals are determined by a semiempirical method, The experimental data used were the cubic field splitting parameter 10 Dq and the spectroscopic splitting parameter g. The molecular orbitals are given as linear combinations of the Hartree‐Fock atomic orbitals with appropriate numerical coefficients. They are used for the calculation of the superhyperfine interaction. The results are compared with results of EPR measurements.