DOI: 10.1063/1.1680158. Variational theory of reaction rates: Application to F+H2⇄HF+H

Variational theory of reaction rates: Application to F+H2⇄HF+H

10.1063/1.1680158

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The classical variational theory of reaction rates is coupled with a Monte Carlo trajectory analysis to yield reaction rates and energy distributions of reactants and products for the forward and reverse reactions: F+H2⇄HF+H at 300°K. The results are compared with those of a standard quasiclassical trajectory analysis of the forward reaction using the same potential energy surface. Differences are attributed to the quantized distributions of reactants in the quasiclassical calculations. The combination of the two methods allows a substantial reduction in computation requirements for determining the characteristics of reactions in systems with reactants in thermal equilibrium.

Bibliography

Jaffe, R. L., Henry, J. M., & Anderson, J. B. (1973). Variational theory of reaction rates: Application to F+H2âHF+H. The Journal of Chemical Physics, 59(3), 1128â1141.

Authors 3

R. L. Jaffe (first)
J. M. Henry (additional)
J. B. Anderson (additional)

References 41 Referenced 71

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 9, 2004, 4:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:22 p.m.)
Indexed	3 months, 2 weeks ago (May 5, 2025, 8:52 p.m.)
Issued	52 years ago (Aug. 1, 1973)
Published	52 years ago (Aug. 1, 1973)
Published Print	52 years ago (Aug. 1, 1973)

Funders 0

None

BibTeX

@article{Jaffe_1973, title={Variational theory of reaction rates: Application to F+H2⇄HF+H}, volume={59}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1680158}, DOI={10.1063/1.1680158}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jaffe, R. L. and Henry, J. M. and Anderson, J. B.}, year={1973}, month=aug, pages={1128–1141} }

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