Hannover 2013 – scientific programme
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MO: Fachverband Molekülphysik
MO 13: Quantum Chemistry and Molecular Dynamics II
MO 13.1: Talk
Tuesday, March 19, 2013, 14:00–14:15, F 107
Nonadiabatic Dynamics and Energy Transfer in Molecular Aggregates — Marco Schröter and •Oliver Kühn — Institute of Physics, University of Rostock
The quantum dynamics of linear molecular aggregates in the presence of S0-S1 and S0-S2 transitions is investigated putting emphasis on the interplay between local nonadiabatic S2 to S1 deactivation via conical intersections and Frenkel exciton transfer. The theoretical approach combines aspects of the linear vibronic coupling and Frenkel exciton models. Dynamics simulations are performed for the linear absorption spectrum and the electronic state populations using the multiconfiguration time-dependent Hartree (MCTDH) approach. Exemplary calculations have been focussed on perylene bisimide J-type dimer and trimer aggregates taking into account four tuning and one coupling mode per monomer. This leads to a dynamical model comprising up to 7 electronic states and 15 vibrational modes. The unknown nonadiabatic coupling strength is treated as a parameter that is chosen in accordance with available absorption spectra. This leaves some flexibility, but leads to clearly distinguishable population dynamics.