Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the 1πσ* State
H An, KK Baeck - The Journal of Physical Chemistry A, 2011 - ACS Publications
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 1πσ* state.
The isotope effect is significant only when the initially excited state is 1ππ*, 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 …
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 1πσ* state.
The isotope effect is significant only when the initially excited state is 1ππ*, 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 …
[PDF][PDF] Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the
H An, KK Baeck - academia.edu
An earlier time-dependent quantum wave packet propagation study of the photochemistry of
PhÀOH [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 1πσ* 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 (A/X) for the
electronic states of the product Ph-O radical. In contrast, the isotope effect on the dynamics …
PhÀOH [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 1πσ* 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 (A/X) for the
electronic states of the product Ph-O radical. In contrast, the isotope effect on the dynamics …
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