Jun Li, Hua Guo. Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 627-634. doi: 10.1063/1674-0068/26/06/627-634
Citation: Jun Li, Hua Guo. Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 627-634. doi: 10.1063/1674-0068/26/06/627-634

Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)

doi: 10.1063/1674-0068/26/06/627-634
  • Received Date: 2013-09-05
  • The reaction dynamics of the F+H2O/D2O→HF/DF+OH/OD are investigated on an ac-curate potential energy surface (PES) using a quasi-classical trajectory method. For bothisotopomers, the hydrogen/deuterium abstraction reaction is dominated by a direct rebound mechanism over a very low “reactant-like” barrier, which leads to a vibrationally hot HF/DF product with an internally cold OH/OD companion. It is shown that the lowered reaction barrier on this PES, as suggested by high-level ab initio calculations, leads to a much better agreement with the experimental reaction cross section, but has little impact on the product state distributions and mode selectivity. Our results further indicate that rotational exci-tation of the H2O reactant leads to significant enhancement of the reactivity, suggesting a strong coupling with the reaction coordinate.
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Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)

doi: 10.1063/1674-0068/26/06/627-634

Abstract: The reaction dynamics of the F+H2O/D2O→HF/DF+OH/OD are investigated on an ac-curate potential energy surface (PES) using a quasi-classical trajectory method. For bothisotopomers, the hydrogen/deuterium abstraction reaction is dominated by a direct rebound mechanism over a very low “reactant-like” barrier, which leads to a vibrationally hot HF/DF product with an internally cold OH/OD companion. It is shown that the lowered reaction barrier on this PES, as suggested by high-level ab initio calculations, leads to a much better agreement with the experimental reaction cross section, but has little impact on the product state distributions and mode selectivity. Our results further indicate that rotational exci-tation of the H2O reactant leads to significant enhancement of the reactivity, suggesting a strong coupling with the reaction coordinate.

Jun Li, Hua Guo. Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 627-634. doi: 10.1063/1674-0068/26/06/627-634
Citation: Jun Li, Hua Guo. Quasi-classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution (cited: 4)[J]. Chinese Journal of Chemical Physics , 2013, 26(6): 627-634. doi: 10.1063/1674-0068/26/06/627-634

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