Physics – Condensed Matter – Materials Science
Scientific paper
2006-10-27
J. Chem. Phys. 126, 021103 (2007).
Physics
Condensed Matter
Materials Science
Scientific paper
10.1063/1.2431358
The quantum-dynamical mechanism of photoinduced subpicosecond exciton dissociation and the concomitant formation of a charge-separated state at a TFB:F8BT polymer heterojunction is elucidated. The analysis is based upon a two-state vibronic coupling Hamiltonian including an explicit 24-mode representation of a phonon bath comprising high-frequency (C$=$C stretch) and low-frequency (torsional) modes. The initial relaxation behavior is characterized by coherent oscillations, along with the decay through an extended nonadiabatic coupling region. This region is located in the vicinity of a conical intersection hypersurface. A central ingredient of the analysis is a novel effective mode representation, which highlights the role of the low-frequency modes in the nonadiabatic dynamics. Quantum dynamical simulations were carried out using the multiconfiguration time-dependent Hartree (MCTDH) method.
Bittner Eric R.
Burghardt Irene
Tamura Hiroyuki
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