H + NeH^+ (v=0, j=0)→NeH^+ +H反应立体动力学的理论研究

Journal of Atomic and Molecular Sciences Pub Date : 2016-05-01 DOI:10.4208/JAMS.030315.041116A

Zhenhua Gao, Meishan Wang, Zhen Wang

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引用次数: 2

摘要

利用准经典轨迹(QCT)方法，在Lü等人构建的新势能面(PES)上研究了H+ NeH+ (v=0, j=0)→H+ NeH+反应的立体动力学。研究了碰撞能量对H+ NeH+ (v=0, j=0)→H+ NeH+反应的影响。计算了四种不同碰撞能量下P(θr)、P(φr)和pddcs的分布。可以发现，积的旋转角动量j′沿y轴方向排列。在低碰撞能量下，积体旋转角动量矢量j′优先沿y轴正方向取向，在高碰撞能量下，积体旋转角动量矢量j′优先沿y轴负方向取向。结果表明，碰撞能量对标题反应的立体动力学有重要影响。PACS: 34.50-s, 82.20Kh

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Theoretical study on stereodynamics of H + NeH^+ (v=0, j=0) → NeH^+ +H reaction

The stereodynamics of reaction H + NeH+ (v=0, j=0) → H + NeH+ is studied on a new potential energy surface (PES) constructed by Lü et al., using the quasiclassical trajectory (QCT) method. The influence of collision energy for the reaction H + NeH+ (v=0, j=0) → H + NeH+ has been studied. The distributions of P(θr), P(φr) and PDDCSs have been calculated at four different collision energies. It can be found that the product rotational angular momentum j′ aligned along the y-axis. Moreover, the product rotational angular momentum vector j′ is preferentially oriented along the positive direction of y-axis at low collision energy, but preferentially oriented along the negative direction of y-axis at high collision energy. The results indicate the collision energy plays an important part in the stereodynamics of the title reaction. PACS: 34.50-s, 82.20Kh

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Journal of Atomic and Molecular Sciences PHYSICS, ATOMIC, MOLECULAR & CHEMICAL-

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