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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.
Based on the multi-body potential energy analysis of DTO (1A1) molecule, the molecular dynamics of T + OD (0,0) system was studied by using the quasi-classical Monte Carlo trajectory method. The results show that at the low collision energy (Less than 121.34 kJ · mol-1), a long-lived DTO (1A1) complex can be formed, and the complex reaction has a thresholded reaction, which is consistent with the DTO molecular potential energy curve The results are consistent with the collision can be increased, the gradual emergence of displacement products DT and OT, the final molecule is completely dispersed into D, T and O atoms, and the reaction T + OD (0,0) → OT + D, T + OD , 0) → DT + O and T + OD (0,0) → D + T + O. Because of the isotope effect of D and T atoms, T + OD (0,0) and D + OT 0,0) system’s collision reaction characteristics are inconsistent.