| D+OT体系的分子反应动力学研究 |
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| 引用本文： | 朱志艳,朱正和,张莉,洪方昱,朱晖文,施思齐.D+OT体系的分子反应动力学研究[J].中国科学:物理学 力学 天文学,2011(3):267-273. |
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| 作者姓名： | 朱志艳 朱正和 张莉 洪方昱 朱晖文 施思齐 |
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| 作者单位： | 浙江理工大学物理系光电材料与器件中心;四川大学原子分子物理研究所; |
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| 基金项目： | 中国工程物理研究院科学技术基金资助项目(编号:20030867,03H377) |
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| 摘 要： | 本文基于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D+OT(0,0)体系的分子反应动力学过程.结果表明,在碰撞能低时(<92.048 kJ mol-1),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DT和OD,最终分子被完全碰散成D,T和O原子,而且反应D+OT(0,0)→OD+T,D+OT(0,0)→DT+O和D+OT(0,0)→D+T+O也是有阈能反应.
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| 关 键 词： | DTO 势能函数 分子反应动力学 轨线 反应截面 |
Theoretical study on molecular reaction dynamics of the D+OT system |
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| ZHU ZhiYan,ZHU ZhengHe,ZHANG Li,HONG FangYu,ZHU HuiWen & SHI SiQi.Theoretical study on molecular reaction dynamics of the D+OT system[J].Scientia Sinica Pysica,Mechanica & Astronomica,2011(3):267-273. |
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| Authors: | ZHU ZhiYan ZHU ZhengHe ZHANG Li HONG FangYu ZHU HuiWen & SHI SiQi |
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| Institution: | ZHU ZhiYan1*,ZHU ZhengHe2,ZHANG Li2,HONG FangYu1,ZHU HuiWen1 & SHI SiQi1 1 Department of Physics,Center for Optoelectronics Materials and Devices,Zhejiang Sci-Tech University,Hangzhou 310018,China,2 Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065 |
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| Abstract: | The atomic and molecular reaction dynamics for D＋OT have been studied on the potential energy function of DTO（ 1A1） by Monte-Carlo quasi-classical trajectory approach.It is shown that the reaction D＋OT→DTO with a long-lived intermediate has threshold energy,which agrees with the potential surface.The interchange reaction is 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. |
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| Keywords: | DTO potential function molecular reaction dynamics trajectory reactive section |
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