A quasiclassical trajectory study of mode specific reaction rate enhancements in H + H2O (v1v2v3) → OH + H2

H. Elgersma, George C Schatz

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32 Citations (Scopus)

Abstract

The quasiclassical trajectory method is used to determine the dependence of the cross section and threshold energy for reaction upon initial vibrational state for the reaction H + H2O(v1v2v3) → OH + H2. A significant rate enhancement is found when any of the three modes or combinations thereof are excited, but the enhancement is larger when the symmetric stretch or bend modes are excited than when the asymmetric stretch is excited. Enhancement efficiencies (the ratio of threshold energy reduction to reagent excitation energy) vary from 60% for H2O(001) to ˜100% for H2O(020) and (100).

Original languageEnglish
Pages (from-to)611-619
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume20
Issue number15 S
DOIs
Publication statusPublished - 1981

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Excitation energy
Reaction rates
reaction kinetics
Trajectories
trajectories
augmentation
thresholds
vibrational states
reagents
energy
cross sections
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The quasiclassical trajectory method is used to determine the dependence of the cross section and threshold energy for reaction upon initial vibrational state for the reaction H + H2O(v1v2v3) → OH + H2. A significant rate enhancement is found when any of the three modes or combinations thereof are excited, but the enhancement is larger when the symmetric stretch or bend modes are excited than when the asymmetric stretch is excited. Enhancement efficiencies (the ratio of threshold energy reduction to reagent excitation energy) vary from 60{\%} for H2O(001) to ˜100{\%} for H2O(020) and (100).",
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N2 - The quasiclassical trajectory method is used to determine the dependence of the cross section and threshold energy for reaction upon initial vibrational state for the reaction H + H2O(v1v2v3) → OH + H2. A significant rate enhancement is found when any of the three modes or combinations thereof are excited, but the enhancement is larger when the symmetric stretch or bend modes are excited than when the asymmetric stretch is excited. Enhancement efficiencies (the ratio of threshold energy reduction to reagent excitation energy) vary from 60% for H2O(001) to ˜100% for H2O(020) and (100).

AB - The quasiclassical trajectory method is used to determine the dependence of the cross section and threshold energy for reaction upon initial vibrational state for the reaction H + H2O(v1v2v3) → OH + H2. A significant rate enhancement is found when any of the three modes or combinations thereof are excited, but the enhancement is larger when the symmetric stretch or bend modes are excited than when the asymmetric stretch is excited. Enhancement efficiencies (the ratio of threshold energy reduction to reagent excitation energy) vary from 60% for H2O(001) to ˜100% for H2O(020) and (100).

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