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首页> 外文期刊>The Journal of Chemical Physics >Seven-degree-of-freedom, quantum scattering dynamics study of the H_2D~++ H_2 reaction
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Seven-degree-of-freedom, quantum scattering dynamics study of the H_2D~++ H_2 reaction

机译：H_2D〜++ H_2反应的七自由度量子散射动力学研究

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摘要

A quantum scattering dynamics, time-dependent wavepacket propagation method is applied to study the reaction of H_2D~++H_2→H_3~++HD on the Xie-Braams-Bowman potential energy surface. The reduced-dimensional, seven-degree-of-freedom approach is employed in this calculation by fixing one Jacobi and one torsion angle related to H_2D~+ at the lowest saddle point geometry of D_(2d) on the potential energy surface. Initial state selected reaction probabilities are presented for various initial rovibrational states. The ground state reaction probability shows no threshold for this reaction, in other words, this reaction can occur without an activation barrier. The vibrational excitation shows that the stretching motion of H~+-HD only has a small effect on the reaction probability; the vibrational excitation of HD in H_2D~+ hinders the reactivity. By contrast, rotational excitation of H~+-HD greatly enhances the reactivity with the reaction probability increased double or triple at high rotational states compared to the ground state. Reactive resonances, seen in all the initial state selected reaction probabilities, are also found in the integral cross section for the ground state of H_2D~+ and H_2. The thermal rate coefficient is also calculated and is found to be in semiquantitative agreement with experiment; however, quantum scattering approaches including more degrees of freedom, especially including all the angles, are necessary to study this reaction in the future
机译：利用量子散射动力学随时间变化的波包传播方法研究了H_2D〜++ H_2→H_3〜++ HD在谢-布拉姆斯-鲍曼势能面上的反应。通过将一个Jacobi和一个与H_2D〜+有关的扭转角固定在势能面上D_（2d）的最低鞍点几何形状上，采用了降维，七自由度方法。提供了各种初始旋转振动状态的初始状态选择反应概率。基态反应概率没有显示该反应的阈值，换句话说，该反应可以在没有激活屏障的情况下发生。振动激发表明，H〜+ -HD的拉伸运动对反应概率的影响很小; HD在H_2D〜+中的振动激发阻碍了反应性。相比之下，H〜+ -HD的旋转激发大大增强了反应性，在高旋转状态下，与基态相比，反应几率增加了两倍或三倍。在所有初始状态选择的反应概率中，在H_2D〜+和H_2基态的积分截面中也发现了反应性共振。还计算出了热速率系数，发现与实验具有半定量的一致性。然而，未来研究这种反应所必需的包括更多自由度的量子散射方法，特别是包括所有角度的方法

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