Theoretical studies of the O(3P) + ethane reaction

Diego Troya, Ronald Z. Pascual, Donna J. Garton, Timothy K. Minton, George C. Schatz

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Abstract

The O(3P) + C2H6 reaction has been studied at two levels of theory. First, we have carried out high-level ab initio calculations of the various asymptotes and stationary points that are relevant to collision energies associated with low Earth orbit (LEO) conditions. CCSD(T)/cc-pVTZ calculations indicate that C-C breakage can occur with energies well below those encountered in LEO and that the barrier for this reaction is the lowest energy other than that for H abstraction to generate OH. Second, we have performed extensive direct dynamics calculations employing the MSINDO semiempirical Hamiltonian and density functional theory (B3LYP/6-31G*) at various collision energies relevant to LEO. OH abstraction is the dominant process at all energies, but other products are also important. Among these, H-atom elimination to give OC2H5 + H is the most important, although other products such as H2O + C2H4, OC2H4 + 2H, and OCH3 + CH3 are also generated at high collision energies. Analysis of product energy distributions reveals the expected trends for H abstraction and H elimination, with the behavior for OCH3 + CH3 being closer to that for abstraction. Angular distributions for OH under LEO conditions show forward scattering, whereas those for H elimination and C-C breakage are sideways and backward peaked, respectively. Detailed analysis of the dynamical information will hopefully lead to a better understanding of the microscopic reaction mechanisms of the fundamental processes that contribute to LEO materials erosion.

Original languageEnglish
Pages (from-to)7161-7169
Number of pages9
JournalJournal of Physical Chemistry A
Volume107
Issue number37
DOIs
Publication statusPublished - Sep 18 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Troya, D., Pascual, R. Z., Garton, D. J., Minton, T. K., & Schatz, G. C. (2003). Theoretical studies of the O(3P) + ethane reaction. Journal of Physical Chemistry A, 107(37), 7161-7169. https://doi.org/10.1021/jp034028j