Ab initio study of Eu3+–L (L=H2O, H2S, NH2CH3, S(CH3)2, imidazole) complexes

The ground states and binding energies of Eu3+–L (L=H2O,H2S,NH2CH3,S(CH3)2, imidazole) complexes has been determined using ab initio techniques. The binding is mostly electrostatic as expected. The empty f orbital is different for the S compounds, being a π-like orbital, while for the O and N containing ligands it is a σ-like orbital. However, the range in the binding energies for the different f holes is small.