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Theoretical and kinetic study of the reaction of C2H3 + HO2 on the C2H3O2H potential energy surface

机译：C 2 H 3 + HO 2 在C 2 H 3 O 2 H势能面

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The potential energy surface (PES) for reaction of C2H3 + HO2 was examined by using high-level quantum chemical methods. Conventional transition state theory (TST) was used to determine the rates where the reaction has a tight transition state; variable reaction coordinate transition-state theory (VRC-TST) was used for rate constant calculations corresponding to the barrierless reactions. And Rice–Ramsberger–Kassel–Marcus/Master-Equation (RRKM/ME) theory was used to calculate the pressure-dependent rate constants of these channels. The major product channel of the reaction C2H3 + HO2 is the formation of C2H3O2H via a highly vibrationally excited product. Thermochemical properties of the species involved in the reactions were determined using the QCISD(T)/CBS//M062X/6-311++G(d,p) method and enthalpies of formation of species were compared with literature values. The calculated rate constants are in good agreement with limited data from the literature and are given in modified Arrhenius equation form, which are useful in combustion modeling of hydrocarbons. Finally, in order to investigate the effect of the calculated parameters on ignition delay, they were used to simulate ignition delay with the current mainstream mechanism. It is shown that these parameters have improved the mechanism and that the simulation results for ethylene ignition in a shock tube are similar to the observed values.
机译：C 2 H 3 + HO 反应的势能面（PES）采用高级量子化学方法研究了2 。使用传统的过渡态理论（TST）确定反应具有紧密过渡态的速率;可变反应坐标过渡态理论（VRC-TST）用于对应于无障碍反应的速率常数计算。赖斯-兰斯伯格-卡塞尔-马库斯/主方程（RRKM / ME）理论用于计算这些通道的压力相关速率常数。反应C 2 H 3 + HO 2 的主要产物通道sub> 是C 2 H 3 O 2的形成 H 通过高度振动激发的产品。使用QCISD（T）/ CBS // M062X / 6-311 ++ G（d，p）方法确定参与反应的物质的热化学性质，并将物质形成的焓与文献值进行比较。计算出的速率常数与文献中的有限数据非常吻合，并以改进的Arrhenius方程形式给出，可用于碳氢化合物的燃烧建模。最后，为了研究所计算出的参数对点火延迟的影响，使用当前的主流机制将它们用于模拟点火延迟。结果表明，这些参数改善了机理，并且在冲击管中乙烯点火的模拟结果与实测值相似。

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