Abstract
The electronic structure and solvation structure of metal complexes, [Ru(CN) 6] 4− and [Ru(CN) 6] 3−, in aqueous solution are studied by using the reference interaction site model self-consistent field (RISM-SCF). Although the electronic structure of these complexes in gas phase is similar, the solvation considerably affects the electronic structure of [Ru(CN) 6] 4− compared to [Ru(CN) 6] 3−. Microscopic solvation structure is also presented.
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