Abstract
Excited-state processes at conical intersections (CIs) involving charge transfer phenomena can depend sensitively on the influence of a polar and polarizable environment. To describe the chromophore-environment interaction for such situations, we propose a theoretical formulation in terms of a diabatic free energy model depending on molecular coordinates plus a solvent coordinate. We focus on the S 1 – S 0 CI in protonated Schiff bases, representing a model for retinal isomerization, and comment upon static and dynamic solvation effects.
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