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Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

renchunxiao 添加于 2011/10/25 17:06:59  2807次阅读 | 1次推荐 | 4个评论

The reaction of the chlorine atom with methane has been the focus of numerous studies that aim to test, extend, and/or modify our understanding of mode-selective reactivity in polyatomic systems. To this point, theory has largely been unable to provide accurate results in comparison with experiments. Here, we report an accurate global potential energy surface for this reaction. Quasi-classical trajectory calculations using this surface achieve excellent agreement with experiment on the rotational distributions of the hydrogen chloride (HCl) product. For the Cl + CHD3 → HCl + CD3 reaction at low collision energies, we confirm the unexpected experimental finding that CH-stretch excitation is no more effective in activating this late-barrier reaction than is the translational energy, which is in contradiction to expectations based on results for many atom-diatom reactions.

作 者:Gábor Czakó*, Joel M. Bowman
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学科领域:化学科学 » 分析化学 » 热分析与能谱分析
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原文链接:http://www.sciencemag.org/content/334/6054/343.full
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