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Issue 16, 2000
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Addition complex formation [italic v (to differentiate from Times ital nu)]s. direct abstraction in the OH+C2H4 reaction

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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 [italic v (to differentiate from Times ital nu)]ia 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 predict 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.

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Publication details

The article was received on 08 May 2000, accepted on 23 Jun 2000 and first published on 31 Jul 2000


Article type: Paper
DOI: 10.1039/B003646N
Citation: Phys. Chem. Chem. Phys., 2000,2, 3591-3596
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    Addition complex formation [italic v (to differentiate from Times ital nu)]s. direct abstraction in the OH+C2H4 reaction

    H. Hippler and B. Viskolcz, Phys. Chem. Chem. Phys., 2000, 2, 3591
    DOI: 10.1039/B003646N

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