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Quantum wave packet propagation study of the photochemistry of phenol: isotope effects (Ph-OD) and the direct excitation to the 1πσ* state



Quantum wave packet propagation study of the photochemistry of phenol: isotope effects (Ph-OD) and the direct excitation to the 1πσ* state



Journal of Physical Chemistry. A 115(46): 13309-13315



An earlier time-dependent quantum wave packet propagation study of the photochemistry of Ph-OH [J. Chem. Phys. 2005, 122, 224315] is extended to investigate isotope effects (for Ph-OD) and the dynamics initiated by direct (vibronically induced) excitation to the (1)πσ* state. The isotope effect is significant only when the initially excited state is (1)ππ*, that is, there are noticeable changes not only in the time scale but also in the branching ratio (Ã/X̃) for the electronic states of the product Ph-O radical. In contrast, the isotope effect on the dynamics initiated by direct excitation to the (1)πσ* state is very small. Our most important observation for the dynamics initiated by direct excitation to the (1)πσ* state is that the initial excitation of the O-H stretch mode does not result in a noticeable enhancement of the product Ph-O radical in the à state, which corresponds to a dissociating H atom with low kinetic energy. The initial excitation of the CCOH torsion mode is the main reason for the enhancement of the product Ph-O radical in the à state that was observed in a vibrationally mediated two-photon experiment [J. Chem. Phys.2008, 128, 104307].

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Accession: 055327728

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PMID: 21985523

DOI: 10.1021/jp208117p



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