Research paperKinetics and mechanism of the reaction of recombination of vinyl and hydroxyl radicals

•Channel-specific rate constants of chemically activated reaction were calculated.•The main products channels are CH3 + HCO, CH2CHO + H, CH3CO + H, and CH2C: + H2O.•Product distribution is independent of pressure; stabilization is unimportant.

The recombination of the vinyl (C2H3) and the hydroxyl (OH) radicals was studied computationally using quantum chemistry and master equation/RRKM. The reaction mechanism includes the initial addition, several isomerization steps, and decomposition via seven different channels. The spectrum of products demonstrates temperature dependence in the 300-3000 K range. At low temperatures (below 1600 K), CH3 + HCO products are dominant but at elevated temperatures vinoxy radical (CH2CHO) and hydrogen atom become more important. The acetyl (CH3CO) + H products and formation of vinylidene (CH2C:) and water products are minor but non-negligible.

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