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本文基于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D+OT(0,0)体系的分子反应动力学过程.结果表明,在碰撞能低时(<92.048 kJ mol-1),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,这一结论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OD,最终分子被完全碰散成D,T和O原子,而且反应D+OT(0,0)→OD+T,D+OT(0,0)→DT+O和D+OT(0,0)→D+T+O也是有阈能反应.
Based on the multi-body potential energy analysis of DTO (1A1) molecule, the molecular dynamics kinetics of D + OT (0,0) system was investigated by quasi-classical Monte-Carlo trajectory method. The results show that in the collision energy (<92.048 kJ mol-1), a long-lived DTO ( 1A1) complex can be formed and the complex reaction is threshold-reactive. This conclusion is consistent with the conclusion that DTO molecule With the increase of collisions, the displacement products DT and OD gradually appear, and the final molecules are completely dispersed into D, T and O atoms, and the reaction D + OT (0,0) → OD + T, D + OT (0,0) → DT + O and D + OT (0,0) → D + T + O are also threshold reactive.