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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dynamics of the H + O_2 -> OH Chain-Branching Reaction: Accurate Quantum Mechanical and Experimental Absolute Reaction Cross Sections
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Dynamics of the H + O_2 -> OH Chain-Branching Reaction: Accurate Quantum Mechanical and Experimental Absolute Reaction Cross Sections

机译：H + O_2-> OH支链反应的动力学：精确的量子力学和实验绝对反应截面

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摘要

The H + 0_2 —>0 + OH chain-branching reaction, one of the most important elementary reactions in combustion chemistry , represents a challenging benchmark system for testing dynamical theories against experiments. The translational energy dependence of the total reaction cross section of theH + O2 (vibrational quantum number v = 0) reaction was investigated experimentally employing a pulsed laser pump-probe technique and theoretically by means of quantum mechanical scattering calculations. The present results indicate that there is no sharp increase in reactivity for translational energiesEtr 1.4 eV as was suggested by earlier experiments and approximatedynamical calcula~ons. Furthermore, our results indicate that the potential energy surface needs to be improved to achieve quantitative agreement between experiment and theory.
机译：H + 0_2-> 0 + OH链支化反应是燃烧化学中最重要的基本反应之一，代表了一个具有挑战性的基准系统，用于测试相对于实验的动力学理论。使用脉冲激光泵浦探针技术，并通过量子力学散射计算，从理论上研究了H + O2反应（振动量子数v = 0）的总反应截面的平移能量依赖性。目前的结果表明，平移能量Etr 1.4 eV的反应性没有急剧增加，这是早期实验和近似动力学计算所表明的。此外，我们的结果表明，需要改进势能面以实现实验和理论之间的定量一致。

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