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

H. Elgersma; G. C. Schatz

doi:10.1002/qua.560200864

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

H. Elgersma^*, G. C. Schatz

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

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 language	English (US)
Pages (from-to)	611-619
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	20
Issue number	15 S
DOIs	https://doi.org/10.1002/qua.560200864
State	Published - 1981

ASJC Scopus subject areas

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

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

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).",

author = "H. Elgersma and Schatz, {G. C.}",

year = "1981",

doi = "10.1002/qua.560200864",

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pages = "611--619",

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AU - Schatz, G. C.

PY - 1981

Y1 - 1981

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

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