H Isotope Effects in 6, 7LiX(X = H, D, T)+H2O Deliquescence Reactions: a Quantum Chemistry Study

被引：0
作者：
Li Rusong [1 ]
Liu Zhiyong [2 ]
Xin Duqiang [1 ]
Wang Zhen [1 ]
机构：
[1] Xijing Univ, Xian 710123, Shaanxi, Peoples R China
[2] Beijing Res Inst High Technol, Beijing 100084, Peoples R China
来源：
RARE METAL MATERIALS AND ENGINEERING | 2018年 / 47卷 / 06期
基金：
中国国家自然科学基金;
关键词：
isotope effect; reaction channel; vibration frequency; transition state; rate constant; POTENTIAL-ENERGY FUNCTIONS; MOLECULAR-CONSTANTS; AB-INITIO; SYSTEM; LIH;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We performed 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, and channel 1 is the main reaction channel. Kinetic Isotope Effect (KIE) is not so large although 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 eta(vib)>eta(rot) >eta(tun)>eta(pot)>eta(trans), indicating that main contribution of isotope effect results from vibration factor.
引用
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页码：1662 / 1667
页数：6
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