S(1D)+D2反应的立体动力学理论研究

在ab initio 势能面上利用非含时量子反应散射理论研究了S(1D)+D2反应在散射能为22.18 kJ·mol-1时的立体动力学. 计算的微分反应截面呈现弱反对称的前向后向散射, 这一结果与以前的准经典结果和实验结果相一致. 态分辨的极化依赖的微分反应截面和极化参数显示产物极化并非各向异性分布, 这意味着在反应过程中由于势能面上存在一个深势阱从而形成了长寿命的复合物.

Theoretical Study of Stereodynamics for the Reaction S(1D)+D2

Stereodynamics for the S(1D)+D2 reaction have been studied at a collision energy of 22.18 kJ·mol-1 on an ab initio potential energy surface by using time-independent quantum reactive scattering theory. The calculated differential cross sections show forward/backward peaking with weakly asymmetry, which is in agreement with the quasiclassical and experimental results. The state-resolved polarization-dependent differential cross sections and polarization parameters show that the product polarization tends toward a less anisotropic distribution, which indicates existence of a long-lived complex during the reaction because of the existence of deep well on the potential energy surface.