Excited state nonadiabatic molecular dynamics simulations are used to study the energy and charge transfer processes in several conjugated oligomer clusters. Our calculations rely on the use of the Collective Electronic Oscillator (CEO) package accounting for many-body effects and actual potential energy surfaces of the excited states combined with the Tully's fewest switches algorithm for surface hopping probing non-adiabatic processes.  Our model system is a dimer of two conjugated oligomer segments or conjugated oligomer/fullerene system. By studying various structural arrangements, we analyze an efficiency of carrier transport as a function of intermolecular coupling, beyond standard models based on the Golden Fermi's rule.  Our calculations detail photoinduced vibronic relaxation and identify the vibrational degrees of freedom influencing ultrafast electronic dynamics.

Energy and charge transfer in conjugated polymers: Beyond the Forster and Marcus theories

244th National Meeting (2012)

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