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Population of triplet states in acetophenone: A quantum dynamics perspective

Abstract : When initially excited to its first singlet excited state, acetophenone, a prototypical aromatic ketone, is characterized by a singlet to triplet conversion quantum yield close to 100%. In this work, the time evolution of photo-excited acetophenone is theoretically investigated using quantum dynamics simulations based on the Multi Configuration Time Dependent Hartree (MCTDH) method. A model Hamiltonian, comprising both electronic and vibronic terms, is defined and its parameters are fitted to available data obtained by high-level quantum chemical calculations. An exploratory MCTDH dynamics shows a sequential mechanism S1→T2→T1. The population in the triplet manifold is distributed evenly among the two states, explaining the origin of acetophenone rich photochemistry.
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Submitted on : Monday, December 5, 2016 - 4:07:21 PM
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Miquel Huix-Rotllant, Irene Burghardt, Nicolas Ferré. Population of triplet states in acetophenone: A quantum dynamics perspective. Comptes Rendus Chimie, Elsevier Masson, 2016, 19 (1-2), pp.50-56. ⟨10.1016/j.crci.2015.10.002⟩. ⟨hal-01409023⟩



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