The electronic structure of the ground state and doublet excited states due to d-d transitions and charge transfer transitions from ligand to copper of [Cu(H2O)6]2+ are investigated by ab initio calculations. The excited states corresponding to the the d-d transitions are calculated to be 1.1 - 1.4 eV above the ground state, and this is in good agreement with experiment. The charge transfer excited states are not so easily determined as the d-d states, and they are described as an electron transfer from an orbital localized on each water. We have focused our special attention on the description of these excited states. The chargetransfer excitations are predicted to start around 6.5 eV for [Cu(H2O)6]2+.
|International Journal of Quantum Chemistry
|Published - 1997