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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Quasiclassical Trajectory Study of the Reaction of H Atoms with O-2((1)Delta(g))
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A Quasiclassical Trajectory Study of the Reaction of H Atoms with O-2((1)Delta(g))

机译：H原子与O-2（（1）Delta（g））反应的准经典轨迹研究

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The kinetic and dynamic characteristics of the reaction of H atoms with electronically excited O-2 were studied using the quasiclassical trajectory (QCT) method and the potential energy surface of Li et al. (J. Chem. Phys. 2010, 133, 144306-144314). The reaction takes place via a deep potential well that can be entered by climbing a barrier in the reactant valley and can be left without a barrier on the product side. In this reaction, the basic assumptions of statistical rate theories are not fulfilled: (i) 80% of the trajectories cross the barrier region twice and are nonreactive; (ii) the energy is not equilibrated in the HO2 potential well. The QCT cross sections agree well with those from the existing exact quantum-mechanical data and extend them to vib-rotationally excited reactants. The thermal rate coefficients agree well with measurements of pure reactive quenching of O-2((1)Delta(g)) and are lower than those involving both reactive and electronic quenching. The temperature dependence is described as k(2) = 5.81 X 10(-16) T-1.45 exp(-2270/T) cm(3) molecule(-1) s(-1). On the basis of a comparison of the QCT data with the two kinds of experiments, we estimate that electronic quenching is faster than reaction by a factor of about 10 at low and 2 at high flame temperatures.
机译：利用准经典轨迹（QCT）方法和Li等人的势能面研究了H原子与电子激发的O-2反应的动力学和动力学特性。 （J.Chem.Phys.2010，133，144306-144314）。该反应通过深势阱进行，该势阱可以通过在反应物谷中爬升一个壁垒而进入，并且可以在产物侧保持无壁垒。在这一反应中，没有满足统计速率理论的基本假设：（i）80％的轨迹两次穿过势垒区域并且没有反应性; （ii）HO2势阱中的能量不平衡。 QCT横截面与现有精确量子力学数据的横截面非常吻合，并将其扩展到振动旋转激发的反应物。热速率系数与O-2（（1）Delta（g））的纯反应性淬火的测量结果非常吻合，并且比涉及反应性淬灭和电子淬灭的热速率系数要低。温度依赖性描述为k（2）= 5.81 X 10（-16）T-1.45 exp（-2270 / T）cm（3）分子（-1）s（-1）。在将QCT数据与两种实验进行比较的基础上，我们估计电子猝灭比反应快约10倍，在低火焰温度下约2倍。

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