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基于考虑了氢同位素效应的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O+DT(0,0)体系的分子反应动力学过程.结果表明,在碰撞能较低时(<209.20kJ/mol),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OT和OD,最终分子被完全碰散成D,T和O原子,而且反应O+DT(0,0)→OT+D,O+DT(0,0)→OD+T和O+DT(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,置换产物OD与OT的反应特征存在非对称性.
Based on the quasi-classical Monte-Carlo trajectory method, the molecular reaction kinetics of O + DT (0,0) system was studied based on the multi-body potential energy analysis of DTO (1A1) molecule taking hydrogen isotope into account. It is shown that the long-lived DTO (1A1) complex can be formed at low collision energy (<209.20 kJ / mol) Theoretical calculations of the DTO molecular potential energy curve results are consistent with the collision can be increased, and gradually replace the product OT and OD, the final molecule is completely dispersed into D, T and O atoms, and the reaction O + DT (0,0) → OT + D, O + DT (0,0) → OD + T and O + DT (0,0) → D + T + O are also thresholded. Due to the isotope effect of D and T atoms, There is asymmetry in the reaction characteristics.