Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

Donald G. Truhlar, Normand C. Blais, Jean Christophe J. Hajduk, John H. Kiefer

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28 Scopus citations

Abstract

Thermally averaged rate coefficients for vibrational state changes and dissociation from individual vibrational levels in H2-Ar collissions at 4500 K are derived from Monte Carlo quasiclassical trajectory calculations. The rate matrix is completed by linear surprisal interpolation. Relaxation times, induction times, and steady dissociation rates simulating a shock wave experiment are calculated by a matrix-eigenvalue solution of the master equation. Rotational equilibrium is assumed, but vibrational nonequilibrium effects are included in full. The resulting steady dissociation rates are only about 30% less than at equilibrium.

Original languageEnglish (US)
Pages (from-to)337-343
Number of pages7
JournalChemical Physics Letters
Volume63
Issue number2
DOIs
StatePublished - May 15 1979

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation under gram no_ CHE77-27415 and was aIso performed in part under the auspices of the United States Department of Energy_

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