Discontinuous transition between Zundel and Eigen for H5O2+

doi:10.1088/1674-1056/ab973d

中国物理B ›› 2020, Vol. 29 ›› Issue (8): 83101-083101.doi: 10.1088/1674-1056/ab973d

所属专题： SPECIAL TOPIC — Water at molecular level

Discontinuous transition between Zundel and Eigen for H₅O₂⁺

Endong Wang(王恩栋), Beien Zhu(朱倍恩), Yi Gao(高嶷)

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

收稿日期:2020-04-22 修回日期:2020-05-11 出版日期:2020-08-05 发布日期:2020-08-05
通讯作者: Yi Gao E-mail:gaoyi@zjlab.org.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21773287).

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

Received:2020-04-22 Revised:2020-05-11 Online:2020-08-05 Published:2020-08-05
Contact: Yi Gao E-mail:gaoyi@zjlab.org.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21773287).

摘要/Abstract

摘要：

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.

关键词: Eigen, Zundel, infrared absorption, ab initio calculations

Abstract:

Key words: Eigen, Zundel, infrared absorption, ab initio calculations

中图分类号: (Ab initio calculations)

31.15.A-

33.20.Ea (Infrared spectra) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.20.Tp (Vibrational analysis)

王恩栋, 朱倍恩, 高嶷. Discontinuous transition between Zundel and Eigen for H₅O₂⁺[J]. 中国物理B, 2020, 29(8): 83101-083101.

Endong Wang(王恩栋), Beien Zhu(朱倍恩), Yi Gao(高嶷). Discontinuous transition between Zundel and Eigen for H₅O₂⁺[J]. Chin. Phys. B, 2020, 29(8): 83101-083101.

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Discontinuous transition between Zundel and Eigen for H₅O₂⁺

Discontinuous transition between Zundel and Eigen for H₅O₂⁺

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