Monte Carlo trajectory study of Ar+H2 collisions: Thermally averaged vibrational transition rates at 4500°K

James W. Duff, Normand C. Blais, Donald G. Truhlar

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23 Scopus citations

Abstract

Quasiclassical trajectory calculations of vibrational transition rates in Ar+H2 collisions have been carried out. A realistic potential energy surface has been used, and the rates are averaged over rotational-translational distributions at 4500°K. The same transition rates are calculated by eight distorted-wave-based theories which have been used by others for various applications. The present calculations provide a critical test of these theories, especially for high vibrational quantum numbers where data have been scarce. We also discuss dissociation rates, the rotational component of vibrational energy transfer, and a surprisal analysis of the vibrational transition rates.

Original languageEnglish (US)
Pages (from-to)4304-4320
Number of pages17
JournalThe Journal of chemical physics
Volume71
Issue number11
DOIs
StatePublished - Jan 1 1979

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