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基于Peterson得到的a6 initio势能面,运用准经典轨线方法研究了转动激发对O+HBr→OH+Br反应动力学矢量性质的影响.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(θ_r)和p(φ_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.
Based on the a6 initio potential energy surface obtained by Peterson, the influence of rotational excitation on the kinetics of O + HBr → OH + Br reaction kinetics was investigated by quasi-classical trajectory method. It is discussed that when the collision energy is 0.3 eV, , And the distribution functions p (θ_r) and p (φ_r) describing the k-k ’-j vector correlations and the k-k’-j three vectors are calculated.The results show that with the increase of the rotating quantum number , The product of the rotation polarization weakened, and the product of the dominant forward scattering.