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The coupling of the hydrated proton to its first solvation shell

Author

Listed:
  • Markus Schröder

    (Universität Heidelberg)

  • Fabien Gatti

    (Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d’Orsay UMR 8214)

  • David Lauvergnat

    (Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR 8000)

  • Hans-Dieter Meyer

    (Universität Heidelberg)

  • Oriol Vendrell

    (Universität Heidelberg)

Abstract

The Zundel ( $${H}_{5}{O}_{2}^{+}$$ H 5 O 2 + ) and Eigen ( $${H}_{9}{O}_{4}^{+}$$ H 9 O 4 + ) cations play an important role as intermediate structures for proton transfer processes in liquid water. In the gas phase they exhibit radically different infrared (IR) spectra. The question arises: is there a least common denominator structure that explains the IR spectra of both, the Zundel and Eigen cations, and hence of the solvated proton? Full dimensional quantum simulations of these protonated cations demonstrate that two dynamical water molecules and an excess proton constitute this fundamental subunit. Embedded in the static environment of the parent Eigen cation, this subunit reproduces the positions and broadenings of its main excess-proton bands. In isolation, its spectrum reverts to the well-known Zundel ion. Hence, the dynamics of this subunit polarized by an environment suffice to explain the spectral signatures and anharmonic couplings of the solvated proton in its first solvation shell.

Suggested Citation

  • Markus Schröder & Fabien Gatti & David Lauvergnat & Hans-Dieter Meyer & Oriol Vendrell, 2022. "The coupling of the hydrated proton to its first solvation shell," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
  • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-33650-w
    DOI: 10.1038/s41467-022-33650-w
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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. J. Carroll & Jih-Jie Chang, 1970. "Analysis of individual differences in multidimensional scaling via an n-way generalization of “Eckart-Young” decomposition," Psychometrika, Springer;The Psychometric Society, vol. 35(3), pages 283-319, September.
    3. Ledyard Tucker, 1966. "Some mathematical notes on three-mode factor analysis," Psychometrika, Springer;The Psychometric Society, vol. 31(3), pages 279-311, September.
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    Cited by:

    1. Qianbao Wu & Na Yang & Mengjun Xiao & Wei Wang & Chunhua Cui, 2024. "Bicarbonate-mediated proton transfer requires cations," Nature Communications, Nature, vol. 15(1), pages 1-8, December.

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