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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)显示产物的转动角动量有比较弱的定向效应,且随着初始振动量子数的增加,这种弱的定向效应由沿Y轴负向变为沿Y轴正向.说明反应物分子的初始振动激发有利于增强产物分子的转动排列取向效应,但对产物分子P(r)分布的影响则不明显.
On Peterson’s ab initio potential surface, the quasi-classical trajectory method is used to discuss the influence of the initial vibrational excitation of reactant molecules on the stereodynamic properties of O + HCl → OH + Cl reactions. The results show that P (θr) function shows that the rotational orientation of the product momentum j ’in the direction perpendicular to the reactant relative velocity vector k orientation degree with the initial reactant vibration quantum number increases; reflect the three vectors kk’-j The relative polar angle distribution function P (r) shows that the rotational angular momentum of the product has a relatively weak directional effect, and as the initial vibrational quantum number increases, this weak directional effect changes from negative along the Y axis to along The positive Y axis indicates that the initial vibrational excitation of the reactant molecules is beneficial to enhance the rotational alignment of the product molecules, but the effect on the distribution of the product molecules P (r) is not obvious.