Shown is a schematic representation of a photochemical reaction pathway. After photon absorption evolution takes place on the excited state potential energy surface until the system hits the S1 / S0 intersection seam. At this seam, a radiationless transition takes place to the ground state. After the decay, the system continues evolving on the ground state surface. To follow these process in atomic detail, we make use of on-the-fly mixed quantum/classical (QM/MM) molecular dynamics simulation.
© 2012, Max Planck Institute for Biophysical Chemistry, Göttingen