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

Normand C. Blais, Donald G. Truhlar

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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 ν state of that j level.

Original languageEnglish (US)
Pages (from-to)6709-6712
Number of pages4
JournalThe Journal of chemical physics
Volume74
Issue number12
DOIs
StatePublished - Jan 1 1981

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