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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation
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Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation

机译：OH + NH2D反应中的键和模式选择性：准古典轨迹计算

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A state-to-state dynamics study was performed to analyze the effects of vibrational excitation on the dynamics of the OH + NH2D gas-phase reaction, which are connected to issues such as bond and mode selectivity. This reaction can evolve along two channels: H-abstraction, H2O(v) + NHD(v); and D-abstraction, HOD(v) + NH2(v). Based on an analytical potential energy surface previously developed by our group, quasi-classical trajectory calculations and subsequent normal mode analysis were performed. While vibrational excitation of the NH-sym mode of NH2D slightly favours H-abstraction over the D-abstraction, vibrational excitation of the ND mode shows that there is no clear preference for the H- or D-abstraction. These results show that this reaction does not exhibit bond selectivity, suggesting a breakdown of the spectator model. For H-abstraction, vibrational excitation of the non-reactive ND mode is partially retained in the NHD product; and for D-abstraction, excitation of the non-reactive NH mode is also partially retained in the products, indicating that this reaction exhibits mode selectivity only partially. In sum, we rule out bond and mode selectivity for this reaction. All these results were interpreted on the basis of strong coupling between modes along the reaction path, a behaviour which seems to be more the general tendency than the exception in polyatomic reactions.
机译：进行了一种状态至州的动态研究，以分析振动激发对OH + NH 2 D气相反应动态的影响，其与粘合和模式选择性等问题相连。该反应可以沿两个通道演变：H拔抽象，H2O（V）+ NHD（v）;和D-Abstraction，HOD（v）+ NH2（v）。基于先前由我们的组的分析潜在能量表面，进行准古典轨迹计算和随后的正常模式分析。虽然NH2D的NH-SEM模式的振动激发略微有利于对D抽象的抽象，但ND模式的振动激励表明，对H-OR或D抽象没有明确的偏好。这些结果表明，该反应不表现出粘合性选择性，表明观众模型的分解。对于H次抽象，非反应性ND模式的振动激发部分保留在NHD产品中;并且对于D-Abstraction，非反应性NH模式的激发也部分地保留在产品中，表明该反应仅部分地显示出模式选择性。总之，我们排除了这种反应的键和模式选择性。所有这些结果都是基于沿反应路径的模式之间的强烈耦合来解释，这种行为似乎比多原子反应中的异常更倾向。

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