TY - JOUR

T1 - Monte Carlo trajectory study of Ar + H2 collisions

T2 - Master-equation simulation of a 4500 K shock wave experiment with thermal rotation

AU - Truhlar, Donald G.

AU - Blais, Normand C.

AU - Hajduk, Jean Christophe J.

AU - Kiefer, John H.

N1 - 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_

PY - 1979/5/15

Y1 - 1979/5/15

N2 - 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.

AB - 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.

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U2 - 10.1016/0009-2614(79)87031-1

DO - 10.1016/0009-2614(79)87031-1

M3 - Article

AN - SCOPUS:6244279334

VL - 63

SP - 337

EP - 343

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -