Monte Carlo Calculations of Energy Partitioning and Isotope Effects in Reactions of Fluorine atoms with H2, HD, and D2

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Abstract

A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.

Original languageEnglish
Pages (from-to)1155-1164
Number of pages10
JournalJournal of Chemical Physics
Volume54
Issue number3
Publication statusPublished - 1971

Fingerprint

Fluorine
Isotopes
isotope effect
fluorine
Trajectories
trajectories
Chemical lasers
chemical lasers
Atoms
Potential energy surfaces
paramagnetic resonance
Chemiluminescence
chemiluminescence
Reaction products
reaction products
Energy transfer
atomic energy levels
Paramagnetic resonance
atoms
degrees of freedom

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.",
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N2 - A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.

AB - A total of 16000 three-dimensional classical trajectories on an optimized semiempirical potential energy surface were computed for collisions of F atoms with H2, HD, and D2. Analysis of the reactive trajectories indicates general agreement with results of infrared chemiluminescence and chemical laser studies with respect to the partitioning of the available energy among the translational, rotational, and vibrational degrees of freedom in the reaction products. Of particular interest is the calculated effect of reactant rotation on the reaction cross sections for all the isotropic systems, and on the intramolecular isotope effect in the reaction of F with HD. These phenomena have not as yet been seen experimentally. Paramagnetic Resonance Absorption and Triplet State Energy Transfer of Photoexcited.

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