Ground states, excited states, and metal-ligand bonding in rare earth hexachloro complexes: A DFT-based ligand field study

A study is carried out on the metal (4f)-ligand (Cl 3p) bonding in LnCl(sub 6)(super 3-) (Ln = Ce to Yb) complexes on the basis of 4f--->4f and Cl,3p--->4f charge-transfer spectra. The results show that eliminating artificial ligand-to-metal charge transfer in Kohn-Sham calculations by a procedure described in this study leads to energies of 4f--4f transitions.