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

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

Research output: Contribution to journalArticle

45 Citations (Scopus)

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

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Ethane
ethane
low Earth orbits
Orbits
Earth (planet)
elimination
collisions
energy
products
Forward scattering
Hamiltonians
Angular distribution
asymptotes
forward scattering
Density functional theory
Erosion
erosion
energy distribution
angular distribution
Atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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

Theoretical studies of the O(3P) + ethane reaction. / Troya, Diego; Pascual, Ronald Z.; Garton, Donna J.; Minton, Timothy K.; Schatz, George C.

In: Journal of Physical Chemistry A, Vol. 107, No. 37, 18.09.2003, p. 7161-7169.

Research output: Contribution to journalArticle

Troya, D, Pascual, RZ, Garton, DJ, Minton, TK & Schatz, GC 2003, 'Theoretical studies of the O(3P) + ethane reaction', Journal of Physical Chemistry A, vol. 107, no. 37, pp. 7161-7169. https://doi.org/10.1021/jp034028j
Troya, Diego ; Pascual, Ronald Z. ; Garton, Donna J. ; Minton, Timothy K. ; Schatz, George C. / Theoretical studies of the O(3P) + ethane reaction. In: Journal of Physical Chemistry A. 2003 ; Vol. 107, No. 37. pp. 7161-7169.
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