On non-RRKM unimolecular kinetics: Molecules in general, and CH 3NC in particular

Don L. Bunker, W. L. Hase

Research output: Contribution to journalArticlepeer-review

200 Scopus citations

Abstract

Monte Carlo rate constants for model CH3NC isomerization, determined at 200, 100, and 70 kcal/mole, disagree with theoretical predictions. Also, three different approximate methods of generating initial conditions at 200 kcal lead to divergent results. The molecule does not appear to us to obey the random lifetime assumption of conventional unimolecular rate theory at any of these energies. A discussion is given of the systematics of this kind of effect, and comments are made on the relationship between our results and those obtained in the laboratory.

Original languageEnglish
Pages (from-to)4633-4636
Number of pages4
JournalThe Journal of Chemical Physics
Volume59
Issue number9
DOIs
StatePublished - 1973

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