Ligand Field-Spin Orbit Energy Levels in the d4 and d6 Electron Configurations of Octahedral and Tetrahedral Symmetry

Abstract

The complete ligand field -Coulomb repulsion -spin orbit interaction matrices have been derived for the d4 and d6 electron configurations within octahedral (Oh) and tetrahedral (Td) symmetry. The calculations were perform ed in both the weak-field and strong-field coupling schemes and complete agreement of the results was achieved. The energy matrices are parametrically dependent on ligand field (Dq), Coulomb repulsion (B, C) and spin-orbit interaction (ζ). Correct energy diagrams are presentend which display the splittings by spin-orbit perturbation as well as the effect of configuration mixing. Applications to the interpretation of optical spectral data, to the detailed behavior at the crossover of ground terms, and to complete studies in magnetism are pointed out.