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- W2332083742 abstract "Rigorous quantum dynamical study of concerted proton-coupled electron transfer (PCET) on the time scale of a few femtoseconds (fs) has been rarely reported. Herein, a time-dependent quantum wavepacket propagation method was applied to the dynamics of the charge-transfer excited electronic state of FHCl corresponding to F+HCl–. The dynamics corresponds to a bidirectional PCET with two dissociation channels: the electron transfer (ET, generating FH+Cl) and proton transfer (PT, generating F+HCl) paths. The calculated branching ratio (Cl/F), 0.78, implies a surprising fact: PT prevails over ET. A detailed analysis of the proton movement and electron readjustment suggests that the proton movement starts ∼3 fs earlier than the electron movement, and the electron readjustment is triggered by the initial movement of the proton. The branching ratio drastically inverts to 1.24 because of a reduced nonadiabatic effect in the isotope-substituted system, FDCl." @default.
- W2332083742 created "2016-06-24" @default.
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- W2332083742 date "2014-03-28" @default.
- W2332083742 modified "2023-10-16" @default.
- W2332083742 title "Branching Ratio between Proton Transfer and Electron Transfer Channels of a Bidirectional Proton-Coupled Electron Transfer" @default.
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- W2332083742 doi "https://doi.org/10.1021/jz500396r" @default.
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