Study on kinetics of the reactions between propargyl radical (C3H3) and water molecule (H2O) and hydroxyl radical (OH) in the gas phase

Authors: Phạm Văn Tiến*, Nguyễn Ngọc Tuệ


Kinetics of the reactions between propargyl radicals with water molecule and hydroxyl radical were investigated by TST, VST and RRKM theories on the basis of the mechanisms of both reactions researched by means of density functional theory (DFT). The calculated results show that the C3H3 + H2O reaction is unlikely to occur at room temperature (k = 4,10x10-34 cm3 molecule-1 s-1 at 300 K, 1atm), while the C3H3 + OH system reacts very fast with a rate constant k(T) = 1,39.10-11T0,35exp(-26,42/T) cm3 molecule-1 s-1 depending on the temperature in the range 300-2100 K. In addition, the results of the second reaction are in good agreement with the experimental results of Hansen and Miller (500-2100 K) and Eiteneer, B. and Frenklach (1100-2100 K).


Kinetics, propargyl radical, TST, water, hydroxyl radical.
Pages : 50-55

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