Discontinuous transition between Zundel and Eigen for H5O2+*
文献类型：期刊论文
| 作者 | Wang, ED; Zhu, BE; Gao, Y |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2020 |
| 卷号 | 29期号:8页码:- |
| 关键词 | SPECTRAL SIGNATURES PROTON TRANSPORT WATER CLUSTERS EXCESS PROTON REAL-SPACE AB-INITIO SPECTROSCOPY H5O2+ |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/ab973d |
| 文献子类 | 期刊论文 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32798]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Adv Res Inst, Zhangjiang Lab, Shanghai 201210, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, ED,Zhu, BE,Gao, Y. Discontinuous transition between Zundel and Eigen for H5O2+*[J]. CHINESE PHYSICS B,2020,29(8):-. |
| APA | Wang, ED,Zhu, BE,&Gao, Y.(2020).Discontinuous transition between Zundel and Eigen for H5O2+*.CHINESE PHYSICS B,29(8),-. |
| MLA | Wang, ED,et al."Discontinuous transition between Zundel and Eigen for H5O2+*".CHINESE PHYSICS B 29.8(2020):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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