Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation
1979; Elsevier BV; Volume: 63; Issue: 2 Linguagem: Inglês
10.1016/0009-2614(79)87031-1
ISSN1873-4448
AutoresDonald G. Truhlar, Normand Blais, Jean-Christophe J. Hajduk, John H. Kiefer,
Tópico(s)Spectroscopy and Laser Applications
ResumoThermally 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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