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中国物理学会期刊

反应物分子初始振动激发对O+HCl→OH+Cl反应的立体动力学性质的影响

CSTR: 32037.14.aps.59.7808

Effect of vibrational quantum number on stereodynamics of reaction O+HCl→OH+Cl

CSTR: 32037.14.aps.59.7808
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  • 在Peterson的高精度从头计算势能面上,运用准经典轨线方法讨论了反应物分子初始振动激发对O+HCl→OH+Cl反应的立体动力学性质的影响.反映两矢量 k-j' 相关的P(θr)函数的分布说明产物的转动角动量 j' 在垂直于反应物相对速度矢量 k 的方向上的排列取向程度随着初始反应物振动量子数的增加而增加;反映三矢量 k-k' - j' 相关的极角分布函数P(r 

    The stereodynamical properties of O+HCl→OH+Cl reaction are studied by using the quasi-classical trajectory (QCT) method on Peterson ab initio potential energy surface. The vibrational level and the rotational level of the reactant molecule are taken as v=0—4 and j=0 respectively. The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k-j'vector correlation. The effects of vibrational quantum number on k-k' -j' three-vector correlation and on generalized polarization dependent differential cross section are minor. The effect of initial vibrational excited state of reactant molecule on the rotational alignment of product molecule is stronger than that on the P(r) distribution of product molecule.

     

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