Abstract
Interactions between electronic states and the environmental phonon bath in singlet fission plays a vital role in understanding the underlying mechanisms. In this work we apply the symmetrical quasiclassical nonadiabatic molecular dynamics simulation method [Cotton, S. J.; Miller, W. H. J. Phys. Chem. A 2013, 117, 7190 and Meyer, H. D.; Miller, W. H. J. Chem. Phys. 1979, 70, 3214] to a model system of singlet fission materials and examine the dependence of fission dynamics on some key factors in the bath modeling, such as, functional form of spectra density, characteristic frequencies, reorganization energy, and bath temperatures. Possible schemes of engineering the phonon spectrum to control fission dynamics have been discussed.
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