ON THE ELECTRONIC STRUCTURE OF CU(H2O)(6)(2+)

摘要

The electronic structure of the ground state and the doublet excited states due to 3d --> 3d 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 3d --> 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 --> 3d states, and they are described as an electron transfer from an orbital localized on each water. We have focused bur attention on the description of these excited states. The charge-transfer excitations are predicted to start around 6.5 eV for Cu(H2O)(6)(2+). (C) 1997 John Wiley & Sons, Inc. [References: 17]