【摘 要】
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Within the framework of constrained density functional theory(CDFT),the diabatic or charge localized states in electron transfer(ET)are constructed,providing an approach to direct calculation of inner
【机 构】
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College of Chemical Engineering,Sichuan University,Chengdu 610065,China
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Within the framework of constrained density functional theory(CDFT),the diabatic or charge localized states in electron transfer(ET)are constructed,providing an approach to direct calculation of inner reorganization energy λin.[1] For solvent reorganization energy λs,a novel and reasonable nonequilibrium solvation theory is set up by introducing a constrained equilibrium manipulation,[2-3] and then a new expression of λs has been formulated.On the basis of diabatic states constructed by CDFT,a numerical algorithm with integral equation formulation polarizable continuum model(IEF-PCM)has been implemented.As the typical test cases,self-exchange ET reactions between Benzene and its cation/anion radical in water have been investigated(Fig.1).[4] The obtained reorganization energies are in good agreement with the available experimental fitting values[5].
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