ISSN:
0020-7608
Keywords:
hexisa aqua copper cation
;
charge transfer excited states
;
3d→3d excited states
;
basis sets
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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)62+ 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 our attention on the description of these excited states. The charge-transfer excitations are predicted to start around 6.5 eV for Cu(H2O)62+. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 453-458, 1997
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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