H Isotope Effects in 6, 7LiX (X=H, D, T)+H2O Deliquescence Reactions: a Quantum Chemistry Study. Issue 6 (June 2018)

• Record Type: Journal Article
• Authors: Rusong, Li; Zhiyong, Liu; Duqiang, Xin; Zhen, Wang
• Is Part Of: Xi you jin shu cai liao yu gong cheng. Volume 47:Issue 6(2018)
• Page Start: 1662
• Page End: 1667
• Publication Date: 2018-06
• Subjects: isotope effect -- reaction channel -- vibration frequency -- transition state -- rate constant; Nonferrous metals -- Periodicals; 669.05
• DOI: 10.1016/S1875-5372(18)30147-4
• Languages: English
• ISSNs: 1875-5372

Abstract

Abstract: We performed theoretical investigation on mechanisms of LiD/LiH/LiT+H2 O 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 + H2 O 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 η vib > η rot > η tun > η pot > η trans, indicating that main contribution of isotope effect results from vibration factor.