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

J. T. Muckerman

doi:10.1063/1.1674951

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

J. T. Muckerman

Brookhaven National Laboratory

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

284 Citations (Scopus)

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 language	English
Pages (from-to)	1155-1164
Number of pages	10
Journal	The Journal of Chemical Physics
Volume	54
Issue number	3
DOIs	https://doi.org/10.1063/1.1674951
Publication status	Published - 1971

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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

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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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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