摘要
基于DTO分子(■1A1)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(<209.2kJ·mol-1),O+DT(0,0)可以生成长寿命络合物DTO(■1A1),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209.2kJ.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 209.2kJ·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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第3期1537-1543,共7页
Acta Physica Sinica
基金
国家自然科学基金联合基金项目(批准号:NSAF10676022)资助的课题~~
关键词
DTO
势能函数
分子反应碰撞
轨线非对称性
DTO,potential energy function,molecular reactive collision,asymmetrical distribution
