摘要
A number of the crystals of transition metal ions (V2+, Cr3+ Co2+) with D3d symmetry exist in nature. In order to establish the quantitative relationship between the structure parameter and absorption spectra, we derived the Hamiltonian matrix formulae of 3d3 configuration with D3d point-group symmetry. Using these formulae, we calculated the absorption spectra of crystal CoCl2. Considering the special structure of halide ligands in CoCl2, we utilized the point charge-dipole ligand model. SCF-d orbital for Co2+[1]
