Cl与C_3D_6H_2和C_3H_6D_2反应的立体动力学对比研究

The comparison of stereodynamics study for the reactions of Cl with C_3D_6H_2 and C_3H_6D_2

在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面上,利用准经典轨线法研究了碰撞能为Ecol=6.0 kcal/mol时Cl与C3D6H2和C3H6D2反应.在质心系中计算了极化微分反应截面(2π/σ)(dσ00/dtω)、两矢量相关的P(rθ)分布、三矢量相关的极角分布P(Φr)以及用θr和r表示的产物转动角动量的空间分布,计算结果与有关实验及理论结果符合得很好.通过对比研究Cl与C3D6H2、C3H6D2和C3H8在不同碳位上的反应,发现质量因子在此类反应中起着重要的作用.

Based on the extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface, the reactions of CI with C3D6H2 and C3H6D2 have been investigated via the quasiclassical trajectory method at the collision energy of Ecol = 6.0 kcal/mol. In the center-of-mass frame the polarization dependent differential cress-section （PDDCS） of （2π/σ）（dσ00/dωt ）, the P （θr） distribution, the P （Фr） distribution and the product angular momentum polarization in the form of polar plots in θr and Фr have been calculated. The calculated results are well consistent with experiments and theories. Furthermore, comparing the reactions of C1 with C3D6H2, C3D6D2 and C3H9 on different carbon sites, it can be seen clearly that mass factor plays an important role in these reactions.