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LEI Jie-hong, DUAN Hao, XING Pi-feng, TANG Yong-jian. Mechanism and Kinetics of LiX(X=H,D,T)+H2O Reaction[J]. Atomic Energy Science and Technology, 2011, 45(10): 1165-1169. DOI: 10.7538/yzk.2011.45.10.1165
Citation: LEI Jie-hong, DUAN Hao, XING Pi-feng, TANG Yong-jian. Mechanism and Kinetics of LiX(X=H,D,T)+H2O Reaction[J]. Atomic Energy Science and Technology, 2011, 45(10): 1165-1169. DOI: 10.7538/yzk.2011.45.10.1165
shu

Mechanism and Kinetics of LiX(X=H,D,T)+H2O Reaction

  • 1.

    Physics and Electronic Information Insitute, West China Normal University, Nanchong 637002, China

  • 2.

    Chemistry and Chemical Engineering College, Mianyang Normal University, Mianyang 621000, China

  • 3.

    Research Center of Laser Fusion, Chinese Academy of Engineering Physics, Mianyang 621900, China

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  • Received Date: December 31, 1899
  • Revised Date: December 31, 1899
    Graphical Abstract
    • Abstract
  • The reaction mechanism of LiX(X=H,D,T) with H2O was investigated at MP2/6-311G(d) level using ab initio quantum chemistry in Gaussian03 software. The equilibrium geometries, harmonic frequencies and energy of various stationary points on the potential energy surfaces were calculated in the lowest singlet states. Considering the quantum correction, the reaction rate constants were calculated using classical transition state theory. The results show the reaction of LiH(LiD, LiT) with H2O was considerably dependent on temperature that it is lower, the reaction rate constants are smaller.
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    • References (13)
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