The quasi-classical trajectory calculations O＋＋DH（v=0,j=0）→OD＋＋H reactions on the RODRIGO potential energy surface have been carried out to study the isotope effect on stereo-dynamics at the collision energies of 1.0, 1.5, 2.0, and 2.5 eV. The distributions of dihedral angle P（~r） and the distributions of P（Or） are discussed. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and φr are calculated. The differential cross section shows interesting phenomenon that the reaction is dominated by the direct reaction mechanism. Reaction probability and reaction cross section are also calculated. The calculations indicate that the stereo-dynamics properties of the title reactions are sensitive to the collision energy.
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.
