碰撞能及反应物振动激发对Ar+H+2→ ArH++H反应立体动力学性质的影响

摘要

The quasi-classical trajectory is calculated for the reaction Ar+H+2 →ArH++H (12A′) on the latest potential surface. The correlated integral reaction cross section, P (θr), P (ϕr) distribution and the polarization dependent differential cross sections polariztion dependent differential cross sections (PDDCSs) are discussed in detail. The results show that the integral reaction cross sections are well consistent with the experimental values at different collision energies and reagent vibrational excitations which indicates that our potential energy surface is accurate. The results indicate that the vibration excitation has less influence on the P (θr) distribution than the collision energy. The P (ϕr) distribution, and PDDCS are quite sensitive to collision energy and reagent vibrational excitation.%基于我们最近所构建的Ar+H+2→ ArH++H(12 A′)反应的新势能面,采用准经典轨线法研究了碰撞能分别为0.48,0.77,1.24 eV以及能量为0.48 eV时反应物不同振动态下Ar+H+2→ ArH++H反应的立体动力学性质.结果显示在给定的碰撞能情况下,以及当反应物振动量子数由0变到2时计算的积分反应截面与实验值符合得较好.通过比较发现,碰撞能对此反应k-j′关联函数P (θr)分布的影响大于其受振动激发的影响,并且关于k-k′-j′三矢量相关的函数P (ϕr)分布以及极化微分反应截面对碰撞能较敏感,同时发现振动激发对P (ϕr)分布和极化微分反应截面也有较大的影响.