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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Dynamics of the O(~3P) + CHD_3(v_(CH) = 0,1) reactions on an accurate ab initio potential energy surface
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Dynamics of the O(~3P) + CHD_3(v_(CH) = 0,1) reactions on an accurate ab initio potential energy surface

机译：精确的从头算势能面上O（〜3P）+ CHD_3（v_（CH）= 0,1）反应的动力学

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摘要

Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O(~3P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited 0 +CHD_3(v_1 = 0,1) →OH+CD_3 reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance.
机译：甲烷与F和Cl原子反应动力学的最新实验和理论研究改变了我们对模式选择性化学反应性的理解。 O +甲烷反应也是扩展我们对反应规则的认识的重要候选者。在这里，我们报告了O（〜3P）+甲烷反应的独特的全尺寸从头算势能表面，这为使用该表面进行精确的动力学计算打开了方便之门。基态和CH拉伸激发的0 + CHD_3（v_1 = 0,1）→OH + CD_3反应的角分布和振动分布的准经典轨迹计算与实验非常吻合。我们的理论证实了实验中提出的内容：振动增强的机理起源是CH拉伸激发增大了反应的反应锥。

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