摘要:
基于DTO（1A1）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121.34kJ·mol-1）时,可以生成长寿命DTO（1A1）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.
Abstract:
The atomic and molecular reaction dynamics for T＋OD have been studied basad on the potential energy function of DTO（1 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.
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