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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 O(~3P) + CH _4 → OH + CH _3 reaction is similar to that of a triatomic reaction
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Dynamics of the O(~3P) + CH _4 → OH + CH _3 reaction is similar to that of a triatomic reaction

机译：O（〜3P）+ CH _4→OH + CH _3反应的动力学类似于三原子反应的动力学

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摘要

The O(~3P) + CH _4 reaction has been investigated using the quasi-classical trajectory (QCT) method and an ab initio pseudotriatomic potential energy surface (PES). This has been mainly motivated by very recent experiments which support the reliability of the triatomic modeling even at high collision energy (〈E _(col)〉 = 64 kcal mol ~(-1)). The QCT results agree rather well with the experiments (translational and angular distributions of products); i.e., the ab initio pseudotriatomic modeling "captures" the essence of the reaction dynamics, although the PES was not optimized for high E _(col). Furthermore, similar experiments on the O(~3P) + CD 4 reaction at moderate E _(col) (12.49 kcal mol ~(-1)) have also been of a large interest here and, under these softer reaction conditions, the QCT method leads to results which are almost in quantitative agreement with experiments. The utility of the ab initio pseudotriatomic modeling has also been recognized for other analogous systems (X + CH _4) but with very different PESs.
机译：O（〜3P）+ CH _4反应已使用准经典轨迹（QCT）方法和从头算起的伪三原子势能面（PES）进行了研究。这主要是由最近的实验所激发的，即使在高碰撞能量（＆ E _（col）＆ = 64 kcal mol〜（-1））的情况下，也支持三原子建模的可靠性。 QCT结果与实验非常吻合（产品的平移和角度分布）;即从头算起的伪三原子建模“捕获”了反应动力学的本质，尽管PES并未针对高E_（col）进行优化。此外，在中等E _（col）（12.49 kcal mol〜（-1））下进行O（〜3P）+ CD 4反应的类似实验在这里也引起了很大的兴趣，在这些较软的反应条件下，QCT方法得出的结果与实验几乎完全定量一致。对于其他类似系统（X + CH _4），但具有非常不同的PES，也已经认识到从头算伪三原子建模的实用性。

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