Quantum Dynamics Calculations on Isotope Effects of Hydrogen Transfer Isomerization in Formic Acid Dimer

作     者：Fengyi Li Xiaoxi Liu Xingyu Yang Jianwei Cao Wensheng Bian Fengyi Li;Xiaoxi Liu;Xingyu Yang;Jianwei Cao;Wensheng Bian

作者机构：Beijing National Laboratory for Molecular SciencesInstitute of ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy of SciencesBeijing 100049China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2023年第36卷第5期

页      面：545-552,I0001页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Natural Sci-ence Foundation of China(No.21973098 and No.22133003) the Beijing National Laboratory for Molecular Sciences Jianwei Cao acknowledges the Youth Innovation Promotion Association CAS(No.2018045) 

主　　题：Quantum dynamics Isomerization Isotope effect Tunneling splitting Double hydrogen transfer 

摘      要：We present a quantum dynamics study on the isotope effects of hydro-gen transfer isomerization in the formic acid dimer,and this is achieved by multidimensional dy-namics calculations with an efficient quantum mechanical theoretical scheme developed by our group,on a full-dimensional neural network ab initio potential energy *** ground-state and fundamental tun-neling splittings for four deuterium isotopologues of formic acid dimer are considered,and the calculated results are in very good general agreement with the avail-able experimental *** isotope effects are revealed,the mode-specific funda-mental excitation effects on the tunneling rate are evidently influenced by the deuterium sub-stitution of H atom with the substitution on the OH bond being more effective than on the CH *** studies are helpful for acquiring a better understanding of isotope effects in the double-hydrogen transfer processes.