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.

引用

页码：80 / 84