Vibrational energy transfer from highly excited anharmonic oscillators: Quasiclassical Monte Carlo trajectory study of Br2-Ar and Br 2-Br system

M. Koshi*, H. Itoh, Hiroyuki Matsui

*Corresponding author for this work

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Thermally averaged rate coefficients for vibrational energy transfer of Br2 by Ar and Br atoms are calculated by a quasiclassical Monte Carlo trajectory method. In the Br2-Br system, both the nonreactive and the reactive energy transfer rates are calculated using the potential energy surface derived from a VB-DIM method. The quantum number dependence of the transition rates is investigated over a wide range of initial vibrational levels at T=2000-3500 K. It is found that the vibrational scaling law is very much different from the predictions based on the simple first-order theories of the vibrational energy transfer. A surprisal analysis of the results shows that the surprisals depend linearly on the absolute values of the quantum number difference. The characteristics of the energy transfer in the highly excited vibrational states are discussed.

Original languageEnglish
Pages (from-to)4903-4910
Number of pages8
JournalThe Journal of chemical physics
Volume82
Issue number11
DOIs
StatePublished - 1 Jan 1985

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