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Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

Author

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  • Jinfeng Liu

    (China Pharmaceutical University
    East China Normal University)

  • Jinrong Yang

    (East China Normal University)

  • Xiao Cheng Zeng

    (University of Nebraska)

  • Sotiris S. Xantheas

    (Pacific Northwest National Laboratory
    University of Washington)

  • Kiyoshi Yagi

    (Theoretical Molecular Science Laboratory, Cluster for Pioneering Research, RIKEN)

  • Xiao He

    (East China Normal University
    New York University Shanghai)

Abstract

The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H+(H2O)n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H+(H2O)21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

Suggested Citation

  • Jinfeng Liu & Jinrong Yang & Xiao Cheng Zeng & Sotiris S. Xantheas & Kiyoshi Yagi & Xiao He, 2021. "Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-26284-x
    DOI: 10.1038/s41467-021-26284-x
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    References listed on IDEAS

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    1. Dominik Marx & Mark E. Tuckerman & Jürg Hutter & Michele Parrinello, 1999. "The nature of the hydrated excess proton in water," Nature, Nature, vol. 397(6720), pages 601-604, February.
    2. Sotiris S. Xantheas, 2009. "Dances with hydrogen cations," Nature, Nature, vol. 457(7230), pages 673-674, February.
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    Cited by:

    1. Han Wu & Junnan Hao & Yunling Jiang & Yiran Jiao & Jiahao Liu & Xin Xu & Kenneth Davey & Chunsheng Wang & Shi-Zhang Qiao, 2024. "Alkaline-based aqueous sodium-ion batteries for large-scale energy storage," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    2. Mailis Lounasvuori & Yangyunli Sun & Tyler S. Mathis & Ljiljana Puskar & Ulrich Schade & De-En Jiang & Yury Gogotsi & Tristan Petit, 2023. "Vibrational signature of hydrated protons confined in MXene interlayers," Nature Communications, Nature, vol. 14(1), pages 1-9, December.

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