Abstract
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+.
Original language | English |
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Journal | International Journal of Quantum Chemistry |
Volume | 64 |
Issue number | 4 |
Pages (from-to) | 453-458 |
ISSN | 0020-7608 |
Publication status | Published - 1997 |