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Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons
preprintrevised on 14.08.2020, 06:11 and posted on 14.08.2020, 07:34 by xinli song, Josene Toldo, Carlos E. V. de Moura, Ying Tang, Bing Zhang, Mario Barbatti
A recent experimental study with time-resolved velocity map imaging demonstrated that the total kinetic energy release spectra obtained from photodissociation of ortho and meta fluorophenols have distinct features after excitation into the origin of the S1 state. A peak at 6000 cm-1 was observed for both molecules, while another at 13000 cm-1 dominates the spectrum of ortho-fluorophenol. The peak at 6000 cm‑1 was assigned to H tunneling. Nevertheless, the 13000 cm-1 feature remains unassigned. In this work, we performed a theoretical analysis, investigating two hypotheses for explaining the 13000 cm‑1 signal. The first hypothesis is that it is due to one-photon absorption followed by ionization through resonant multiphoton dissociation. The second hypothesis is that the signal is due to two-photon absorption into a superexcited state, which dissociates yielding an H atom. We discuss the pros and cons of each hypothesis, laying the groundwork for future experiments.