T+OD体系的同位素交换反应动力学

基于DTO(Χ¹ A₁)分子的多体展式分析势能函数,用准经典的Monte Carlo轨迹法研究了T+OD(0,0)体系的分子反应动力学过程. 结果表明,在碰撞能较低(小于121.34 kJ ·mol^-1)时,可以生成长寿命DTO(Χ¹ A₁)络合物,并且该络合反应是有阈能反应,这与用多体项展式理论计算的DTO分子势能曲线结果一致. 随碰撞能增加,逐渐出现置换产物DT和OT,最终分子被完全碰散成D,T和O原子,而且反应T+OD(0,0)→OT+D,T+OD(0,0)→DT+O和T+OD(0,0)→D+T+O也是有阈能反应. 由于D和T原子的同位素效应,T+OD(0,0)与D+OT(0,0)体系的碰撞反应特征存在非一致性. 关键词： DTO 分子反应动力学 轨线 反应截面

Isotope interchange reaction dynamics of the T+OD system

The atomic and molecular reaction dynamics for T+OD have been studied basad on the potential energy function of DTO(Χ¹ A₁) by Monte Carlo quasi-classical trajectory approach. It is shown that the reaction T+OD→DTO with a long-lived complex has a threshold energy at low collision energy, which accords with the potential curve. The interchange reaction increases with collision energy increasing, until the DTO molecules decompose into D, T, and O completely, and these reactions have threshold energyies too. The trajectories and the collision cross-sections of T+OD(0, 0) and D+OT(0, 0) are different due to the isotopic effect of D atom and T atom.