DOI: 10.1063/1.441126. Monte Carlo trajectory calculations of the energy of activation for collision-induced dissociation of H2 by Ar as a function of rotational energy

Monte Carlo trajectory calculations of the energy of activation for collision-induced dissociation of H2 by Ar as a function of rotational energy

10.1063/1.441126

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Rate constants and activation energies for selected initial rotational levels, thermally averaged over vibrational states and translational energies, are calculated for Ar+H2→Ar+H+H by the Monte Carlo quasiclassical trajectory method. The results show that activation energies for high rotational quantum numbers exceed those estimated from centrifugal barrier heights. To characterize the rotational-level model of diatomic dissociation, we tabulate rate constants, activation energies, and other properties of dissociative collisions as functions of initial rotational quantum number j for conditions of thermal vibrational and translational degrees of freedom at 4500 K. Under equilibrium conditions, dissociation from a given j level is shown to occur primarily from the topmost v state of that j level.

Bibliography

Blais, N. C., & Truhlar, D. G. (1981). Monte Carlo trajectory calculations of the energy of activation for collision-induced dissociation of H2 by Ar as a function of rotational energy. The Journal of Chemical Physics, 74(12), 6709â6712.

Authors 2

Normand C. Blais (first)
Donald G. Truhlar (additional)

References 20 Referenced 10

{'key': '2024020920361719700_r1'}
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10.1021/ar50099a004 / Acc. Chem. Res. (1976)
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10.1021/j100550a002 / J. Phys. Chem. (1976)
10.1016/0301-0104(78)85042-3 / Chem. Phys. (1978)
10.1021/j100464a020 / J. Phys. Chem. (1979)
10.1016/0009-2614(79)87031-1 / Chem. Phys. Lett. (1979)
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10.1139/v73-037 / Can. J. Chem. (1973)
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{'key': '2024020920361719700_r15'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 10:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:35 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:03 a.m.)
Issued	44 years, 2 months ago (June 15, 1981)
Published	44 years, 2 months ago (June 15, 1981)
Published Print	44 years, 2 months ago (June 15, 1981)

Funders 0

None

BibTeX

@article{Blais_1981, title={Monte Carlo trajectory calculations of the energy of activation for collision-induced dissociation of H2 by Ar as a function of rotational energy}, volume={74}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.441126}, DOI={10.1063/1.441126}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Blais, Normand C. and Truhlar, Donald G.}, year={1981}, month=jun, pages={6709–6712} }

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