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Rapid internal conversion in a symmetric molecule LD 700 studied by means of femtosecond fluorescence depletion
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O[理学]
  • 作者机构：[1]中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023
  • 相关基金：This work was supported by the National Basic Research Program of China （No.2007CB815202） and the National Natural Science Foundation of China （No.20721004 and No.20833008）.
作者： 郭逊敏[1], 宛岩[1], 夏安东[1], 王素凡[2], 刘建勇[3], 韩克利[3]
关键词： 非绝热量了动力孚, N+ND→N2+D, 速率常数, Nonadiabatic quantum dynamical calculation, N＋ND→N2＋D reaction, Rateconstant
中文摘要：

在两个耦合的势能面1^2A’和2^2A’A＇上对N＋ND反应进行了非绝热量子动力学研究．计算了N＋ND→N2＋D反应和N’＋ND→N’D＋N反应在5meV-1．0eV碰撞能的反应几率和积分截面．结果发现N＋ND→N2＋D反应是N＋ND反应的主要反应通道．另外，计算了N＋ND→N2＋D反应的速率常数．

英文摘要：

We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces （12A＇ and 22A＇） [J. Theor. Comput. Chem. 8, 849 （2009）] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N＋ND→N2＋D reaction and N＇＋ND→N＋N＇D reaction for collision energies of 5 meV to 1.0 eV are determined, respectively. It is found that the N＋ND→N2＋D reaction is dominated in the N＋ND reaction. In addition, we obtained the rate constants for the N＋ND→N2＋D reaction which demand further experimental investigations.

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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
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  • 被引量:406