Bath Effect in Singlet Fission Dynamics

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• 作者：Guohua Tao
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 26, 2014
• 年：2014
• 卷：118
• 期：47
• 页码：27258-27264
• 全文大小：372K
• ISSN：1932-7455

文摘

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.