Discontinuous transition between Zundel and Eigen for H5O2^+

作     者：王恩栋 朱倍恩 高嶷 Endong Wang;Beien Zhu;Yi Gao

作者机构：Key Laboratory of Interfacial Physics and TechnologyShanghai Institute of Applied PhysicsChinese Academy of SciencesShanghai 201800China Zhangjiang LaboratoryShanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201210China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第8期

页      面：54-58页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：the National Natural Science Foundation of China(Grant No.21773287) 

主　　题：Eigen Zundel infrared absorption ab initio calculations 

摘      要：The hydrated-proton structure is critical for understanding the proton transport in ***,whether the hydrated proton adopts Zundel or Eigen structure in solution has been highly debated in the past several *** experimental techniques cannot directly visualize the dynamic structures in situ,while the available theoretical results on the infrared(IR)spectrum derived from current configurational models cannot fully reproduce the experimental results and thus are unable to provide their precise *** this work,using H5O2^+ as a model,we performed first-principles calculations to demonstrate that both the structural feature and the IR frequency of proton stretching,characteristics to discern the Zundel or Eigen structures,evolve discontinuously with the change of the O–O distance.A simple formula was introduced to discriminate the Zundel,Zundel-like,and Eigen-like *** work arouses new perspectives to understand the proton hydration in water.