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利用准经典轨线方法计算了O+DCl→OD+Cl反应的动力学性质.所得到的积分反应截面反映出该反应为典型的放热反应,这与势能面反应路径上没有能垒的特点一致.其微分反应截面的分布表明反应产物的前向散射和后向散射是不对称的,前向散射强于后向散射,因此该反应遵循间接反应机理,此机理通过对反应轨线进行抽样分析得到验证.反映两矢量K-J′相关的分布函数P(θr)和取向系数?P2(J′·K)?值的变化趋势均反映出产物分子OD的取向程度随碰撞能的增加先减弱后增强.反映三矢量K-K′-J′相关的二面角分布函数P(?r)表明产物分子转动角动量具有沿y轴的取向效应,当碰撞能较高时出现了比较明显的沿y轴正向的定向效应.随着碰撞能的增加,产物分子的转动由“平面内”机理向“平面外”机理过渡.
The quasi-classical trajectory method was used to calculate the kinetic properties of the O + DCI → OD + Cl reaction. The obtained integral reaction cross section shows that the reaction is a typical exothermic reaction, which has no energy barrier with the potential energy surface The distribution of differential cross-sections shows that forward scattering and backscattering of the reaction products are asymmetric and forward scattering is stronger than backscattering, so the reaction follows the indirect reaction mechanism, which is based on sampling the reaction trajectory The results show that the trend of the distribution function P (θr) and orientation coefficient (P2) (P2) of the two vectors KJ ’reflects that the degree of orientation of product OD decreases first with the increase of collision energy Enhanced. The dihedral distribution function P (? R) reflecting the correlation of three vectors KK’-J shows that the angular momentum of product molecular rotation has the orientation effect along the y-axis. When the collision energy is higher, With the increase of the collision energy, the rotation of the product molecules shifts from “in-plane ” mechanism to “out-of-plane ” mechanism.