Classical dynamics of the reaction of fluorine atoms with hydrogen molecules. II. Dependence on the potential energy surface

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Abstract

The sensitivity of classical trajectory calculations of the reactions of fluorine atoms with H2 and HD to the particular choice among several "acceptable" potential energy surfaces is investigated. The hypothesis that the percent of the total energy available to the reaction products that is in the form of vibration energy can be predicted by the "energy release" on the potential energy surface is tested using this set of related H2F surfaces. The present results suggest that the main conclusions of a previous study of the dynamics of the reactions of F atoms with H2, HD, and D2 are features of the classical dynamics on any reasonable H2F potential energy surface of the generalized LEPS type.

Original languageEnglish
Pages (from-to)2997-3006
Number of pages10
JournalJournal of Chemical Physics
Volume56
Issue number6
DOIs
Publication statusPublished - 1972

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Potential energy surfaces
Fluorine
fluorine
Hydrogen
potential energy
Atoms
Molecules
hydrogen
atoms
molecules
Reaction products
Trajectories
reaction products
energy
trajectories
vibration
sensitivity

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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AB - The sensitivity of classical trajectory calculations of the reactions of fluorine atoms with H2 and HD to the particular choice among several "acceptable" potential energy surfaces is investigated. The hypothesis that the percent of the total energy available to the reaction products that is in the form of vibration energy can be predicted by the "energy release" on the potential energy surface is tested using this set of related H2F surfaces. The present results suggest that the main conclusions of a previous study of the dynamics of the reactions of F atoms with H2, HD, and D2 are features of the classical dynamics on any reasonable H2F potential energy surface of the generalized LEPS type.

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