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李如松,刘志勇,赵峰涛,王金涛,许鹏,李刚,何彬.6,7LiX(X=H, D, T)_H2O潮解反应过程中氢同位素效应:量子化学研究[J].稀有金属材料与工程(英文),2018,47(6):1662~1667.[Ru-song Li,Zhi-yong Liu,Feng-tao Zhao,Jin-tao Wang,Peng Xu,Gang Li and Bin He.H isotope effects in 6, 7LiX (X=H, D, T)+H2O deliquescence reactions: A quantum chemistry study[J].Rare Metal Materials and Engineering,2018,47(6):1662~1667.]
H isotope effects in 6, 7LiX (X=H, D, T)+H2O deliquescence reactions: A quantum chemistry study
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Received:September 10, 2016  Revised:October 08, 2017
DOI:
Key words: isotope effect  reaction channel  vibration frequency  transition state  rate constant
Foundation item:感谢国家自然科学基金项目(项目编号:51401237,51271198和11474358)和国防科研基金项目(项目编号:2015ZZDJJ02、2014QNJJ018和YX2012cxpy06)的经费资助。
Author NameAffiliation
Ru-song Li,Zhi-yong Liu,Feng-tao Zhao,Jin-tao Wang,Peng Xu,Gang Li and Bin He  
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Abstract:
      We perform theoretical investigation on mechanisms of LiD/LiH/LiT+H2O reactions with second order perturbation theory (MP2). Calculations of enthalpy change and reaction rate constant are in agreement with experimental data and other theoretical values. Results show that two reaction channels exist for LiD+H2O reaction, channel 1 is the main reaction channel. Kinetic Isotope Effect (KIE) is not so large however fracture of isotope bond takes place in the reaction, which is noticeably different from theoretical maximums of primary isotope effect. Individual contributions of KIE effect are listed as follows ηvib>ηrot>ηtun>ηpot>ηtrans, indicating that main contribution of isotope effect results from vibration factor.