| LiD与H2O反应机理及动力学 |
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| 引用本文： | 罗忠辉,何彬,牛莉博,尹武林. LiD与H2O反应机理及动力学[J]. 原子能科学技术, 2010, 44(Z1): 80-84. DOI: 10.7538/yzk.2010.44.suppl.0080 |
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| 作者姓名： | 罗忠辉 何彬 牛莉博 尹武林 |
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| 作者单位： | 1. ;第二炮兵工程学院，陕西 ;西安 ;710025；2. ;二炮装备研究院，北京 ;100085 |
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| 摘 要： | 在6-311G（d）水平下，采用微扰理论的MP2方法，研究了LiD与H2O的反应。结果表明，反应存在两个通道：LiD+H2O→LiOH+HD（R1）；LiD+H2O→LiOD+H2（R2）。298K下，两通道的势垒高度分别为9.31和195.08kJ/mol，反应速率常数分别为1.88×1010和3.74×10－26（mol•dm－3）－1•s－1。
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| 关 键 词： | LiD, 2O')" >H2O, 反应机理, 速率常数 |
Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O |
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| LUO Zhong-hui,HE Bin,NIU Li-bo,YIN Wu-lin. Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O[J]. Atomic Energy Science and Technology, 2010, 44(Z1): 80-84. DOI: 10.7538/yzk.2010.44.suppl.0080 |
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| Authors: | LUO Zhong-hui HE Bin NIU Li-bo YIN Wu-lin |
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| Affiliation: | 1. The Second Artillery Engineering University, Xi’an 710025, China; 2. The Second Institute of the Second Artillery Equipment Academy, Beijing 100085, China |
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| Abstract: | The reaction of LiD with H2O was investigated by disturbation theory at the MP2/6-311G(d) level. Two channels were identified: LiD+H2O→LiOH+HD (R1); LiD+H2O→LiOD+H2 (R2). The energy barriers are 9.31 and 195.08 kJ/mol, the rate constants are 1.88×1010 and 3.74×10－26 (mol•dm－3)－1•s－1 for R1 and R2, respectively. |
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| Keywords: | LiD H2O |
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