交换反应H'(D')+H(D)S的准经典立体动力学轨迹研究

Bo Zhou, Q. Wei
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引用次数: 0

摘要

. 用准经典轨迹法(QCT)研究了碰撞能量为10 kcal/mol时交换反应H′+HS及其同位素变化在精确1A′势能面上的产物极化。在质心坐标系下计算了产品的旋转角动量分布P (θ r)和P (φ r)。此外,还计算了三种广义偏振相关微分截面(pddcs)。结果表明,同位素效应对积向量相关性表现出敏感的影响。根据立体动力学性质和反应轨迹对反应机理进行了探讨。
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Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions H'(D')+H(D)S
. Product Polarizations for the exchange reaction H’+HS and its isotopic variants on an accurate 1A’potential energy surface have been studied at collision energies of 10 kcal/mol by using the quasi-classical trajectory method (QCT). Product rotational angular momentum distributions P ( θ r ) and P ( φ r ) are calculated in the center-of-mass (CM) frame. Moreover, three generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The results demonstrated that the isotopic effect displays sensitive effect on the product vector correlations. The reaction mechanism was discussed based on the properties of stereodynamics and the reactive trajectories.
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Journal of Atomic and Molecular Sciences
Journal of Atomic and Molecular Sciences PHYSICS, ATOMIC, MOLECULAR & CHEMICAL-
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