Computational study of the CH/sub 3/ + O/sub 2/ chain branching reaction

Journal Article · Thu May 19 04:00:00 EDT 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100321a050· OSTI ID:6884770

Zellner, R; Ewig, F

Rate constants and branching ratio for the reaction channels CH/sub 3/ + O/sub 2/ ..-->.. CH/sub 3/O + O (1a) and CH/sub 3/ + O/sub 2/ ..-->.. CH/sub 2/O + OH (1b) have been derived from RRKM theory by assuming a common CH/sub 3/O/sub 2/ intermediate. The computation is based on a 160 kJ/mol isomerization barrier between CH/sub 3/O/sub 2/ and CH/sub 2/OOH as derived recently in direct studies of the reverse CH/sub 3/O + O reaction at low temperatures. In contrast to most previous conclusions, channel 1b is predicted to dominate over channel 1a at all temperatures below 2800 K, with the individual rate coefficients being k/sub 1a/ = 1.1 x 10/sup 13/ exp(-13990/T) and k/sub 1b/ = 3.4 x 10/sup 11/ exp(-4500/T) cm/sup 3//(mol x s).

• Research Organization: Universitaet Goettingen (Germany, F.R.)
• OSTI ID: 6884770
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:10; ISSN JPCHA
• Country of Publication: United States
• Language: English

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