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Chin. Phys. B, 2020, Vol. 29(8): 083101    DOI: 10.1088/1674-1056/ab973d
Special Issue: SPECIAL TOPIC — Water at molecular level
SPECIAL TOPIC—Water at molecular level Prev   Next  

Discontinuous transition between Zundel and Eigen for H5O2+

Endong Wang(王恩栋)1, Beien Zhu(朱倍恩)1,2, Yi Gao(高嶷)1,2
1 Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
2 Zhangjiang Laboratory, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China
Abstract  

The hydrated-proton structure is critical for understanding the proton transport in water. However, whether the hydrated proton adopts Zundel or Eigen structure in solution has been highly debated in the past several decades. Current 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 structures. In 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 structures. This work arouses new perspectives to understand the proton hydration in water.

Keywords:  Eigen      Zundel      infrared absorption      ab initio calculations  
Received:  22 April 2020      Revised:  11 May 2020      Accepted manuscript online: 
PACS:  31.15.A- (Ab initio calculations)  
  33.20.Ea (Infrared spectra)  
  33.15.Bh (General molecular conformation and symmetry; stereochemistry)  
  33.20.Tp (Vibrational analysis)  
Fund: 

Project supported by the National Natural Science Foundation of China (Grant No. 21773287).

Corresponding Authors:  Yi Gao     E-mail:  gaoyi@zjlab.org.cn

Cite this article: 

Endong Wang(王恩栋), Beien Zhu(朱倍恩), Yi Gao(高嶷) Discontinuous transition between Zundel and Eigen for H5O2+ 2020 Chin. Phys. B 29 083101

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