Kinetics of the C2H3 + H2 ⇄ H + C2H4 and CH3 + H2 ⇄ H + CH4 reactions

Vadim D. Knyazev, Ákos Bencsura, Stanislav I. Stoliarov, Irene R. Slagle

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The kinetics of the reactions C2H3 + H2 → H + C2H4 (1) and CH3 + H2 → H + CH4 (2) have been studied in the temperature ranges 499-947 K (reaction 1) and 646-1104 K (reaction 2) and He densities (6-18) × 1016 atoms cm-3 by laser photolysis/photoionization mass spectrometry. Rate constants were determined in time-resolved experiments as a function of temperature. Ethylene was detected as a primary product of reaction 1. Within the above temperature ranges the experimental rate constants can be represented by Arrhenius expressions k1 = (3.42 ± 0.35) × 10-12 exp(-(4179 ± 67 K)/T) cm3 molecule-1 s-1 and k2 = (1.45 ± 0.18) × 10-11 exp(-(6810 ± 102 K)/T) cm3 molecule-1 s-1. Experimental values of k2 are in agreement with the available literature data. The potential energy surface and properties of the transition state for reactions (1, -1) were studied by ab initio methods. Experimental and ab initio results of the current study were analyzed and used to create a transition state model of the reaction. The resulting model provides the temperature dependencies of the rate constants for both direct (1) and reverse (-1) reactions in the temperature range 200-3000 K: k1 = 1.57 × 10-20T2.56 exp(-(2529 K)/T) cm3 molecule-1 s-1, k-1 = 8.42 × 10-17T1.93 exp-(-(6518 K)/T) cm3 molecule-1 s-1. Data on reactions 1 and -1 available in the literature are analyzed and compared with the results of the current study.

Original languageEnglish
Pages (from-to)11346-11354
Number of pages9
JournalJournal of physical chemistry
Issue number27
Publication statusPublished - Jul 4 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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