Direct dynamics simulation of the lifetime of trimethylene

Charles Doubleday, Kim Bolton, Gilles H. Peslherbe, William L. Hase

Research output: Contribution to journalArticlepeer-review

94 Scopus citations

Abstract

A direct trajectory method was employed to investigate the intramolecular dynamics and unimolecular decay of the trimethylene biradical over a range of energies. This method proved to be computationally viable when the internuclear forces were determined by semiempirical molecular orbital theory. The trimethylene decay is double exponential at low energies, but becomes single exponential with a statistical rate constant as the energy is increased. The non-statistical behavior at low energies arises from incomplete intramolecular vibrational energy redistribution (IVR). The simulated results are in good agreement with the available experimental data.

Original languageEnglish
Pages (from-to)9922-9931
Number of pages10
JournalJournal of the American Chemical Society
Volume118
Issue number41
DOIs
StatePublished - Oct 16 1996

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