Fig. 1: Main photochemical pathway in the dynamics simulation.
From: Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory
Potential energy surfaces are shown for the first and the second excited states (S1 and S2). Following photoexcitation to the bright ππ* state (S2), the simulation predicts two channels. The main channel is the nπ* trapping channel. Here, the wavepacket passes through the S1/S2 intersection and heads toward an nπ* minimum on the S1 surface. This minimum is reached in two ways, either by heading to the minimum directly (solid line) or by reaching it indirectly through a ππ* region on S1 (dashed line).
