{
  "abstract": "We compute the potential-energy surfaces for molecular ions up to H$_2$O$^{3+}$ with any combinations of outer-valence, inner-valence and core holes. To obtain the potential-energy surfaces, we consider several ab initio techniques based on the CASSCF method and benchmark them with respect to the literature. We thus identify the techniques which produce accurate potential-energy surfaces as a function of the two bond lengths and the angle between the two bond lengths. These potential-energy surfaces will be used in future studies of the interaction of water with free-electron laser pulses. Furthermore, the techniques employed in this work in the context of water can be used to obtain the potential-energy surfaces of other triatomic molecules.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.35144",
  "author_total": 2,
  "authors": [
    {
      "name": "Giorgio Visentin"
    },
    {
      "name": "Agapi Emmanouilidou"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fws5yrcjnjt3t.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.35144",
  "fulltext_url": null,
  "id": "fws5yrcjnjt3t",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.35144",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.atom-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214727004",
  "pdf_url": "https://arxiv.org/pdf/2609.35144",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-29",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/fws5yrcjnjt3t.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:31Z",
      "native_id": "2609.35144",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.35144"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.atom-ph",
      "subfield": "amo"
    }
  ],
  "title": "Potential-energy surfaces of water and its molecular ions up to H$_2$O$^{3+}$",
  "title_text": "Potential-energy surfaces of water and its molecular ions up to H_2O^3+",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:31Z",
  "url": "https://research.draconitic.com/paper/fws5yrcjnjt3t",
  "venue": "arXiv",
  "versions": []
}