H+HLi体系同位素取代反应准经典轨线理论研究

STUDY OF ISOTOPIC VARIANT OF H + HLi REACTIONS USING THE QUASI-CLASSICAL TRAJECTORY METHOD

Li H分子在宇宙形成的过程中起着十分重要的作用,它是少数参与整个气相化学反应的分子之一.H+HLi体系只有5个电子,是除了H3体系外最简单的中性的三原子体系,但是具有许多复杂的性质.作者基于最新Li H2体系的高精度基态势能面,通过研究H+HLi反应的同位素替代来深入地了解它的反应特性.作者利用了准经典轨线方法计算了P(θr)、P(r)不同碰撞能下两种同位素替代反应D+HLi、H+DLi的反应特征.作者对计算结果进行分析讨论,发现碰撞能对上述两种替代反应都是有影响的,并且H+DLi替代反应受到的影响更为明显.当碰撞能从10 kcal/mol逐步增加到40 kcal/mol时,产物的定向增强了、取向减弱了,且前向散射与侧向散射的强度都呈现无规律变化.

LiH molecule plays an important role in the formation of the universe,it is one of the molecules that involve in the whole gas phase chemical reaction. Although H＋HLi system has only five electrons,which is the simplest neutcal triatomic system except H3 ,it shows many complicated features. Based on the high accuracy ground state potential energy surface of the LiH2 system, we can get better understanding of the reaction characteristics of H＋HLi by studying the isotopic variants on it. By using the quasi-classical trajectory method, we calculated the P（θr ）,P（r ）of two isotopic variant reactions D ＋HLi,H ＋DLi under different collision energies and investigated the isotopic effect. the results in dectail,and it is found that the two variant reactions can be affected by the different collision energies,and the effect of H＋DLi variant reaction is more obvious. When the collision energies increase from 10 kcal/mol to 40 kcal/mol,the orientation of the product is enhanced,and the alignment of the product is reduced. Besides,forward scatter intensity and side scatter intensity of the product change irregularly.