DTO分子反应碰撞的非对称性

基于DTO分子（X¹A₁）的氢同位素效应，得到修正的Born-Oppenheimer（B-O）理论下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）的分子反应动力学过程.结果表明：在碰撞能量较低时（<209.2?kJ·mol^-1），O+DT（0，0）可以生成长寿命络合物DTO（X¹A₁），并且该络合反应是无阈能的，这一结论与多体项展式理论计算的DTO分子势能曲线结果一致.碰撞能大于209·2?kJ·mol^-1时，逐渐出现置换产物TO和DO，随碰撞能进一步增大，分子将被完全碰散成D，T，O原子.反应O+DT（0，0）→OD+T和O+DT（0，0）→OT+D是有阈能的反应，置换产物TO和DO轨线存在非对称性.关键词：DTO势能函数分子反应碰撞轨线非对称性

Asymmetry of molecular reactive collision of the DTO molecules

Based on the potential energy function which considers the nuclear motion and isotopic effect of DTO (X¹A₁), the atomic and molecular reactive collision for O+DT has been studied by Monte-Carlo quasi-classical trajectory approach. It is shown that the reaction O+DT→DTO with a long-lived complex compound has no threshold energy at low collision energy, which agrees with the potential surface. When the collision energy is higher than 209.2 kJ·mol^-1, the interchange reactions will start and then increase until DTO molecules are decomposed completely into D, T, O with the collision energy increasing. The interchange reactions O+DT(0, 0)→OD+T and O+DT (0, 0)→OT+D have corresponding threshold energies. The trajectories and collision section of interchange reactions show asymmetrical distribution which corresponds to the potential surface.