Modeling ultrafast photoinduced reactions and its eventual control means calculating electronic excited states but also following the reaction mechanisms that molecules undergo after light irradiation. Only after the natural dynamics is unveiled it is even possible to manipulate light-induced processes using coherent light. Quantum chemistry, e.g. based on CASPT2/CASSCF methods, can provide a very accurate picture of photochemistry. However, a more detailed comprehension is only obtained with a time-dependent analysis. A particular efficient strategy to model reaction dynamics in full dimensionality is to use ab initio molecular dynamics, where the electronic structure is treated quantum mechanically but the nuclear motion is subject to classical mechanics. A recently developed ab initio molecular dynamics method (SHARC), which allows treating on the same footing non-adiabatic and spin-orbit couplings as well as transitions induced by laser fields [1] will be presented. Some applications will be also provided.   [1] M. Richter, P. Marquetand, J. Gonz�lez-V�zquez, I. Sola, and L. Gonz�lez. SHARC - ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings. J. Chem. Theory Comput., 7,1253 (2011)

Modeling ultrafast photoinduced reactions in the presence of arbitrary couplings with ab initio molecular dynamics

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.