A direct dynamics study of the F + C 2 H 4 → C 2 H 3 F + H product energy distributions

Kim Bolton, William L. Hase, H. Bernhard Schlegel, Kihyung Song

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Ab initio direct dynamics was used to calculate product energy distributions for the F + C2H4 → C2H3F + H reaction. A broad product translational energy distribution, similar to that observed experimentally, is found when the trajectories are initialized with a statistical vibrational energy distribution at the exit channel barrier. The trajectories show that, on average, orbital angular momentum is conserved in going from the exit channel barrier to products, and a model which incorporates this dynamical constraint reproduces the ensemble averaged trajectory results.

Original languageEnglish
Pages (from-to)621-627
Number of pages7
JournalChemical Physics Letters
Issue number5-6
StatePublished - May 29 1998


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