低碰撞能及同位素效应对H+HLi体系动力学性质的影响

THE INFLUENCES OF LOW COLLISION ENERGY AND ISOTOPIC VARIANT ON THE DYNAMICS PROPERTIES OF H + HLI SYSTEM

H+HLi体系仅含有5个电子,却有着复杂的化学性质.本文基于该体系的最新基态势能面,运用准经典轨线方法对H+HLi反应进行了研究,重点计算了低碰撞能量与同位素效应对P(θ_r)、P(φ_r)以及极化微分反应截面等函数的影响.计算结果表明,低碰撞能量对H+HLi体系沿不同路径发生反应时有着不同的影响;同位素效应会增强H+HLi反应产物的定向程度;产物分子HH/HLi/DH/DLi有着丰富的散射特性.

The LiH molecule plays an important role in the study of chemical properties of the early universe, and the H＋HLi system, which contains only 5 electrons, has abundant chemical properties. Based on the latest po- tential energy surface of the system, we explored the scalar and vector properties using the quasi-classical trajectory method aiming at studying the stereodynamics features of the reaction system. In this work, the product angular dis- tributions of P（ θr） and P（ φr ） are calculated and discussed. Furthermore, four polarization-dependent differential cross sections （PDDCSs）, namely, PDDCS00, PDDCS20,PDDCS21-and PDDCS22＋ are calculated as well. The calcu- lation results show that when H ＋ HLi reaction occurs along different paths, the collision energy have different effects. At the same time, isotope effect will enhance the degree of orientation of H ＋ HLi reaction products, and product molecule H2/HLi/DH/DLi has rich scattering characteristics.