A theoretical study of the CH[sub 3]+C[sub 2]H[sub 2] reaction

Journal Article · Thu Sep 01 04:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.467510· OSTI ID:7267329

Diau, E W; Lin, M C ^[1]; Melius, C F ^[2]

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1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)
2. Combustion Research Facility, Sandia National Laboratories, Livermore, California 94550 (United States)

The rate constants for the formation of various products in the CH[sub 3]+C[sub 2]H[sub 2] 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: [ital T]=300--2200 K, [ital P]=30--2500 Torr. At low temperatures ([ital T][lt]1300 K), the CH[sub 3]+C[sub 2]H[sub 2] reaction is dominated by the addition-stabilization process producing CH[sub 3]C[sub 2]H[sub 2]. Under high-temperature ([ital T][gt]1400 K) and atmospheric-pressure conditions, the reaction occurs primarily by the CH[sub 3]-for-H displacement process producing CH[sub 3]C[sub 2]H, a likely source of the C[sub 3]H[sub 3] radical (which has recently been shown to be a key precursor of C[sub 6]H[sub 6] in hydrocarbon combustion reactions).

• DOE Contract Number: FG05-91ER14191
• OSTI ID: 7267329
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 101:5; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400800 -- Combustion
Pyrolysis
& High-Temperature Chemistry
ALKANES
ALKYL RADICALS
CHEMICAL REACTIONS
HYDROCARBONS
LOW PRESSURE
MEDIUM PRESSURE
METHANE
METHYL RADICALS
ORGANIC COMPOUNDS
RADICALS
TEMPERATURE RANGE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
TEMPERATURE RANGE 1000-4000 K
YIELDS