A quasi-classical trajectory study of the H(^(2)S)+NO(X^(2)Π)→N(^(4)S)+OH(X^(2)Π) reaction kinetics and dynamics is reported on an accurate potential energy surface.The total integral cross sections of the reaction were calculated at the collision energy ranging from 2.00 e V to 2.80 e V.It was found that the total reaction integral cross section increases monotonically with the collision energy.Specifically at the collision energy range of 2.40-2.57 e V,our calculated results are in reasonably good agreement with the experimental data.The calculated thermal rate constants are in fairly good agreement with available experimental results.Through the trajectory analysis at the collision energy of 2.57 e V,it was found that the title reaction is dominated by the indirect trajectories(1.4 times more compared to the direct trajectories),which sheds light on the reaction dynamics of the title reaction in the high collision energy range.
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.
