화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.109, No.24, 12222-12226, 2005
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution
Time-dependent density functional theory (TDDFT) and density functional-based molecular dynamics were used to simulate the finite temperature t(2g)5e(g <-)t(2g)(6) absorption band of the Ru2+ hexahydrate coordination complex in aqueous solution. The T-1(1) <-(1)A(1) and T-1(2) <- (1)A(1) molecular term splitting of this transition. which is not accounted for by the Kohn-Sham excitation spectrum, is shown to be satisfactorily reproduced by TDDFT at the BLYP/ALDA level of theory. Comparison to the spectrum of the Ru2+(H2O)(6) Complex in vacuo computed by similar density functional classical molecular dynamics methods leads to the observation that bulk solvation has a negligible effect on the position and the shape of the absorption profile.