低碰撞能下Li+HF(v=0－3，j=0－40)→LiF+H反应的立体动力学研究

Stereodynamics Study of Li + HF( v = 0- 3,j = 0- 40) →LiF + H Reaction at Low Energies

基于2003年势能面,运用准经典轨线法(QCT)研究Li+HF→LiF+H反应立体动力学.探究较低碰撞能(1.15 kcal·mol-1-5.00 kcal·mol-1)下碰撞能、振转激发对极化微分反应截面(PDDCSs)和三矢量相关的P(θr,r)分布函数的影响,将积分散射截面与已有的理论及实验结果比较.结果显示,在较低碰撞能下碰撞能、振转激发对极化微分散射截面和三矢量相关的P(θr,r)分布函数有影响,但振转激发对极化微分反应截面和P(θr,r)分布的影响更大,碰撞能的增加使产物转动角动量后向散射的极化强度增大.在计算的能量范围内积分散射截面与其它的理论及实验结果符合较好.

With potential energy surface constructed in 2003, we study stereodynamics of reaction Li ＋ HF→LiF ＋ H using quasi- classical trajectory （QCT） method. Polarization dependent differential cross sections （PDDCSs） and P（ θr ,φr） distributions describing k-k＇-j＇ correlation related to collision energies. Vibrational states and rotational states are discussed at 1. 15 kcal.mol-I -5.0 kcal· mol -1. Furthermore, cross sections are compared with that of other calculations and experiments. It indicates that vibrational and rotational excitations have stronger impacts on PDDCSs and P （ θr, φr） than collision energy. Backscattering polarization of product rotational angular momentum is positive correlated with collision energy. Cross sections agree well with results of other theories and experiments in the range of calculation collision energies.