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Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone
preprintsubmitted on 21.05.2021, 08:51 and posted on 24.05.2021, 07:46 by Katsuyuki Shizu, Hironori Kaji
A cost-effective method of theoretically predicting electronic transition rate constants from the excited-states of molecules is reported. This method is based on density functional theory calculations of electronic states and quantitative rate constant determination with the Fermi golden rule.