Addition complex formation vs. Direct abstraction in the OH + C2H4 reaction

H. Hippler, B. Viskolcz

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

The potential energy surface of the C2H5O system was studied by high level ab initio methods. Unimolecular rate constants have been computed using a simple transition state theory approach. The good agreement between predicted and experimental high pressure limiting rate constants supported the reliability of the proposed procedure. The direct bimolecular H-atom abstraction from ethylene by OH is unimportant and the reaction proceeds via the intermediate adduct. We predict high pressure bimolecular rate constants above 600 K for the following reactions under the condition that the pre-equilibrium is established. We also predicted that the addition of H-atoms to acetaldehyde proceeds without an appreciable barrier and that redissociation is efficient above 400 K and a thermal equilibrium will be established. We found the barrier for addition of CH3 to formaldehyde to be 12 kj mol-1 lower than the currently accepted barrier for the competing hydrogen abstraction reaction leading to CH4 + CHO.

Original languageEnglish
Pages (from-to)3591-3596
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume2
Issue number16
DOIs
Publication statusPublished - Aug 15 2000

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Rate constants
Atoms
Potential energy surfaces
Acetaldehyde
acetaldehyde
formaldehyde
Formaldehyde
adducts
atoms
Hydrogen
ethylene
potential energy
hydrogen
Hot Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Addition complex formation vs. Direct abstraction in the OH + C2H4 reaction. / Hippler, H.; Viskolcz, B.

In: Physical Chemistry Chemical Physics, Vol. 2, No. 16, 15.08.2000, p. 3591-3596.

Research output: Contribution to journalArticle

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