摘要
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.
The atomic and molecular reaction dynamics for O＋DT has been studied on the potential energy function of DTO （X 1AI） by Monte-Carlo quasi-classical trajectory approach. It is shown that the reaction O＋DT→DTO with a long-lived complex has threshold energy at low collision energy, which agrees with the potential surface. The interchange reactions are increased with the collision energy increasing, until the DTO molecules will decompose into D, T, and O completely, and these reactions have threshold energy too. The trajectories and collision sections of O＋DT（0,0）→D＋OT and O＋DT（0,0）→T＋OD present asymmetrical distribution due to the isotopic effect of deuterium and tritium atom, which corresponds to the potential surface.
出处
《科学通报》
EI
CAS
CSCD
北大核心
2012年第9期697-702,共6页
Chinese Science Bulletin
基金
中国工程物理研究院科学技术基金(20030867
03H377)
浙江省自然科学基金(Y6110314)
国家自然科学基金(11072218)资助
关键词
DTO
势能函数
分子反应动力学
轨线非对称性
反应截面
DTO, potential function, molecular reaction dynamics, asymmetrical trajectory, reactive section
