Theoretical study on mechanism and kinetics for reaction of LiD with H2O

被引：0
|
作者：
Luo, Zhong-Hui [1 ]
He, Bin [1 ]
Niu, Li-Bo [1 ,2 ]
Yin, Wu-Lin [1 ]
机构：
[1] The Second Artillery Engineering University, Xi'an 710025, China
[2] The Second Institute of the Second Artillery Equipment Academy, Beijing 100085, China
来源：
Yuanzineng Kexue Jishu/Atomic Energy Science and Technology | 2010年 / 44卷 / SUPPL. 1期
关键词：
D O I：
暂无
中图分类号：
O6 [化学]; TQ03 [化学反应过程]; TQ02 [化工过程（物理过程及物理化学过程）];
学科分类号：
0703 ; 081701 ; 081704 ;
摘要：
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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页码：80 / 84
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