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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the NH_2 + C_2H_2 Reaction
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Theoretical Study of the NH_2 + C_2H_2 Reaction

机译：NH_2 + C_2H_2反应的理论研究

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The potential energy surface of the amino radical reaction with acetylene has been studied by the ab initio molecular orbital method, and the reaction rate has been computed by a multichannel RRKM calculation. At the highest G2M(RCC) level of theory, the barrier height for the addition step was calculated to be 8.24 kcal/mol, producing solely the HCCH-trans amino-vinyl radical, The adduct can further undergo NH_2-for-H displacement decomposition and several isomerization reactions. The RRKM calculation was carried out for the lowest energy path, and the result indicates that the rate constant is expected to be pressure-dependent due to increased redissociation rate at low pressures. Kinetic modeling performed under experimental conditions reveals a substantial effect of secondary reactions on the observed NH_2 decay rates. This may explain the low activation energies reported for this reaction.
机译：通过从头算分子轨道方法研究了与乙炔的氨基自由基反应的势能面，并通过多通道RRKM计算计算了反应速率。在理论上最高的G2M（RCC）水平下，加成步骤的势垒高度经计算为8.24 kcal / mol，仅产生HCCH-反式氨基-乙烯基自由基，加合物可进一步经历NH_2-H置换分解和几个异构化反应。 RRKM计算是针对最低的能量路径进行的，结果表明速率常数由于低压下的再离解速率增加而预计与压力有关。在实验条件下进行的动力学建模揭示了次级反应对观察到的NH_2衰减速率的重大影响。这可以解释该反应报道的低活化能。

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