Abstract
A sequential Monte Carlo/quantum mechanics approach was used to investigate the solvent effects on d → d transition of the Fe 2+ ion in aqueous solution. A set of Lennard-Jones parameters were generated by modification of the UFF force field. The structural results obtained for the liquid structure around the Fe 2+ ion are in very good agreement with the experimental findings. The water molecules in the second coordination shell interacts strongly with the first shell, with a hydrogen bond energy of −15.6 ± 3.0 kcal/mol, which represents about 20% of the binding energy computed for the [Fe(H 2O)] 2+ species. The electronic spectrum was calculated within the TD-DFT approach and we show that inclusion of outer solvation shells explicitly in the calculation does not affect appreciably the d → d transition.
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