{
  "abstract": "The nature of the aqueous proton has been traditionally interpreted through two limiting structural motifs: the Zundel and Eigen cations. However, experimental infrared (IR) spectra of the solvated proton reveal a far more dynamic character, as evidenced by distinct intensity modulations within the characteristic continuum absorption band. In fact, recent ultrafast two-dimensional IR spectroscopy suggests that solvation-induced structural distortions around H 2 O⋯H + ⋯OH 2 motifs critically shape the IR response. Here we investigate the role of such asymmetry through full-dimensional quantum dynamics simulations of the extended Zundel complex H + (H 2 O) 6 , which structurally encompasses both Zundel and Eigen motifs. Systematic removal of one water molecule from the second solvation shell gradually introduces deviations from the perfectly symmetric Zundel-like complex towards Eigen-like spectral features. These results provide a direct map between the asymmetric solvation environment and the structural response of the first and second solvation shells of the aqueous proton, offering a structural and dynamical basis for understanding how this asymmetry governs proton mobility in aqueous environments.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "name": "David Mendive-Tapia"
    },
    {
      "name": "Christoph Schran"
    },
    {
      "name": "Banshi Das"
    },
    {
      "name": "Fabien Gatti"
    },
    {
      "name": "Markus Schröder"
    },
    {
      "name": "Dominik Marx"
    },
    {
      "name": "Oriol Vendrell"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2mqm582x2wepq.bib",
  "cited_by": 2,
  "doi": "10.1038/s41557-026-02209-3",
  "fulltext_url": null,
  "id": "2mqm582x2wepq",
  "issns": [
    "1755-4330",
    "1755-4349"
  ],
  "landing_url": "https://hal.science/hal-05769731v1",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "openalex",
      "3107|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7171403446",
  "pdf_url": "https://hal.science/hal-05769731/document",
  "pmcid": null,
  "pmid": "42509392",
  "published": "2026-07-27",
  "publisher": "Springer Nature",
  "ris": "https://research.draconitic.com/paper/2mqm582x2wepq.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:43Z",
      "native_id": "hal-05769731",
      "source": "hal",
      "url": "https://hal.science/hal-05769731v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics",
  "title_text": "Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:43Z",
  "url": "https://research.draconitic.com/paper/2mqm582x2wepq",
  "venue": "Nature Chemistry-",
  "versions": []
}