搜索

x
中国物理学会期刊

DTO分子反应碰撞的非对称性

CSTR: 32037.14.aps.58.1537

Asymmetry of molecular reactive collision of the DTO molecules

CSTR: 32037.14.aps.58.1537
PDF
导出引用
  • 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(-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.

     

    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.

     

    目录

    /

    返回文章
    返回