A theoretical study of the CH3H-C2H2 reaction

Wei-Guang Diau, Ming-Chang Lin*, C. F. Melius

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

The rate constants for the formation of various products in the CH 3+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 CH 3+C2H2 reaction is dominated by the addition-stabilization process producing CH3C2H 2. Under high-temperature (7>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).

Original languageEnglish
Pages (from-to)3923-3927
Number of pages5
JournalThe Journal of chemical physics
Volume101
Issue number5
DOIs
StatePublished - 1 Jan 1994

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