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中国物理学会期刊

转动激发对O+HBrOH+Br反应的立体动力学性质的准经典轨线理论研究

CSTR: 32037.14.aps.61.153401

Quasi-classical trajectory approach to the influence of the rotational excitation on the stereodynamics of the reaction O+HBrOH+Br

CSTR: 32037.14.aps.61.153401
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  • 基于Peterson得到的ab initio势能面,运用准经典轨线的方法研究了转动激发对 O+HBrOH +Br反应动力学的矢量性质的影响.讨论了当碰撞能为0.3~eV时不同转动量子数情况下的极化微分散射截面以及描述k-j两矢量相关和k-k-j三矢量相关的分布函数p(r)和p(r). 计算结果表明: 随着转动量子数的增加,产物的转动极化减弱, 而且产物的前向散射占主导地位.

     

    Quasi-classical trajectory method is used to investigate the influence of rotational excitation on the vector properties of the dynamics for the reaction O+HBrOH+Br based on the abinitio potential energy surface. At the collision energy 0.3 eV, we discuss the polarization-dependent differential cross sections (PDDCSs), the distribution P(r) describing k - j correlation, and the distribution P(r) describing k - k- j correlation. The calculated results suggest that the product rotational polarization becomes weaker as the rotational quantum number increases and the products are mainly forward scattered.

     

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