A computational investigation into the kinetics of the NO + CH₂CCH reaction is presented. The stationary points on the C₃H₃N₁O₁ potential energy surface are analyzed using the compound method ANL0, with key regions of the potential energy surface computed using multi-reference methods. The temperature- and pressure-dependent rate constants are computed using the RRKM/Master Equation. The dominant bimolecular products are HCN + CH₂CO, CH₂CNH + CO, and CH₃CN + CO. Additional calculations for the thermal decomposition of an unimolecular intermediate, isoxazole, are in excellent agreement with the available experimental data. The new rate constants are implemented in a detailed chemical kinetic mechanism for the oxidation of C₂H₄ by O₂ + NO. Analysis of a constant temperature, constant pressure batch reaction suggests that NO + CH₂CCH could be an important pathway for both NO reduction and CH₂CCH oxidation in reburn chemistry.

提出了对NO + CH ₂ CCH反应动力学的计算研究。使用复合方法ANL0分析C ₃ H ₃ N ₁ O ₁势能表面上的固定点，并使用多参考方法计算势能表面的关键区域。使用RRKM / Master方程计算温度和压力相关的速率常数。主要的双分子产物是HCN + CH ₂ CO，CH ₂ CNH + CO和CH ₃CN + CO。对单分子中间体异恶唑进行热分解的其他计算与可得的实验数据非常吻合。新的速率常数在O ₂ + NO氧化C ₂ H ₄的详细化学动力学机理中实现。对恒温恒压间歇反应的分析表明，NO + CH ₂ CCH可能是再燃烧化学中NO还原和CH ₂ CCH氧化的重要途径。