Crystal-field and ligand-polarization contributions to the electric dipole strengths of tetrahedral cobalt(II) complexes

Abstract

The apparent failure of crystal-field theory to account for the intensities of the A₂→T₁(F, P) transitions of tetrahedral Co⁺ complexes is shown to be due to the use of hydrogenic wavefunctions. When near-SCF functions are used to evaluate the matrix elements, the crystal field and ligand polarization terms are comparable and the cross-term between them becomes important. General equations for the calculation of these three terms in tetrahedral complexes are derived.