Predicting rate constants of photophysical molecular processes via static non-adiabatic calculations Harry Stroud , Frederick R. Manby and Basile F.E. Curchod School of Chemistry, University of Bristol, UK When a molecule is promoted to an excited electronic state via the absorption of a photon, there are a number of processes the molecule can undergo to transition to a lower energy electronic state. The relative rates of the relevant processes dictate the lifetime of the excited electronic state. The ability to calculate the rates of such processes is desirable when investigating the photophysical behaviour of photoactive molecular systems. We present a nonadiabatic method to calculate rates of processes such as internal conversion from static calculations around a single geometry, based on thermal vibration correlation function theory developed by Shuai et al. and the nonadiabatic theory developed by Dresselhaus et al. [1,2] References 1. Zhigang Shuai. “Thermal vibration correlation function formalism for molecular excited state decay rates”. In: Chinese Journal of Chemistry 38.11 (2020), pp. 1223–1232. 2. Thomas Dresselhaus et al. “Coupling electrons and vibrations in molecular quantum chemistry”. In: The Journal of Chemical Physics 153.21 (2020), p. 214114
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