Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
101 (1994), S. 3923-3927
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The rate constants for the formation of various products in the CH3+C2H2 reaction have been computed by multichannel RRKM calculations using the molecular and transition-state parameters predicted by the BAC-MP4 method. The results of the calculations agree quantitatively with experimental data obtained under varying conditions: T=300–2200 K, P=30–2500 Torr. At low temperatures (T〈1300 K), the CH3+C2H2 reaction is dominated by the addition-stabilization process producing CH3C2H2. Under high-temperature (T(approximately-greater-than)1400 K) and atmospheric-pressure conditions, the reaction occurs primarily by the CH3-for-H displacement process producing CH3C2H, a likely source of the C3H3 radical (which has recently been shown to be a key precursor of C6H6 in hydrocarbon combustion reactions).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.467510
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