Theoretical Investigation of the g Factors for Copper (II) Ion in an Orthorhombic Crystal and its Application to (CuCl4) Cluster

On the basis of the crystaland ligand-field theory, the high-order perturbation formulas of the g factors (gx, gy, gz) are established for Cu2+ ions in an orthorhombic tetrahedral field with D2 symmetry, including the central cationic and ligand anionic spin-orbital coupling interactions. By using these formulas, the anisotropic g factors of Cu2+ ion in (CuCl4)2− cluster are calculated. The results are consistent with the experimental values. The calculations show that the contribution from covalency of the central ion and the 3p orbital ligand can not be neglected.