Classical trajectory study of the unimolecular decomposition of H-CEEC-CI, H-C=C-H, and CI-C=C-CI

William L. Hase, Da Fei Feng

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Monte Carlo rate constants and lifetime distributions for H-C≡C-H, H-O≡C-C1, and Cl-C≡C-Cl at 200 kcal/mole were determined by classical trajectories. The Monte Carlo rate constants agree to within 30% of the RRKM prediction. Energy randomization is faster in Cl-C≡C-Cl than in H-C≡C-H and H-C≡C-Cl. An analysis of nonrandom lifetime distributions indicates that energy randomization is complete by 10 -12 sec. for each of the molecules. Comparisons are made between our results and other unimolecular studies.

Original languageEnglish
Pages (from-to)4700-4716
Number of pages17
JournalThe Journal of Chemical Physics
Volume61
Issue number11
StatePublished - 1974

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