On the electronic structure of Cu(H2O)62+

Abstract

The electronic structure of the ground state and the doublet excited states due to 3d ª 3d transitions and charge-transfer transitions from ligand to copper of Ž . 2 q Cu H O are investigated by ab initio calculations. The excited states corresponding to 2 6the 3d ª 3d transitions are calculated to be 1.1᎐1.4eV above the ground state and this is in good agreement with experiment. The charge-transfer excited states are not so easily determined as are the 3d ª 3d states, and they are described as an electron transfer from an orbital localized on each water. We have focused our attention on the description of these excited states. The charge-transfer excitations are predicted to start around 6.5 eV Ž . 2 q