Classical trajectory study of the dynamics of the reaction of Cl atoms with ethane

Stuart J. Greaves, Andrew J. Orr-Ewing, Diego Troya

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17 Citations (Scopus)

Abstract

We present an electronic-structure and dynamics study of the Cl + C2H6 -> HCl + C2H5 reaction. The stationary points of the ground-state potential energy surface have been characterized using various electronic-structure methods and basis sets. Our best calculations, CCSD(T) extrapolated to the complete basis limit, using geometries and harmonic frequencies obtained at the MP2/aug-cc-pVTZ level, are in agreement with the experimental reaction energy. Ab initio information has been used to reparameterize a semiempirical Hamiltonian so that the predictions of the improved Hamiltonian agree with the higher-level calculations in key regions of the potential energy surface. The improved semiempirical Hamiltonian is then used to propagate quasiclassical trajectories. Computed kinetic energy release and scattering angle distributions at a collision energy of similar to 5.5 kcal mol(-1) are in reasonable agreement with experiments, but no evidence was found for the low translational energy HCl products scattered in the backward hemisphere reported in recent experiments.

Original languageEnglish
Pages (from-to)9387-9395
Number of pages9
JournalJournal of Physical Chemistry A
Volume112
Issue number39
DOIs
Publication statusPublished - 2 Oct 2008

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