{
  "abstract": "We report a systematic \\textit{ab initio} investigation of the excited states and absorption spectra of small mercury clusters (Hg$_{\\mathrm{2-5}}$). Benchmarking multi-reference configuration interaction (MR-CISD) and equation-of-motion coupled-cluster (EOM-CCSD) methods shows that EOM-CCSD/aug-cc-PVTZ-PP reproduces atomic excitation energies within $\\pm$500 cm$^{-1}$ of experiment, whereas MR-CISD deviates by about $\\pm$1100 cm$^{-1}$. For the mercury dimer, EOM-CCSD potential energy curves yield absorption bands in excellent agreement with experimental transitions, while asymptotic excitation energies closely match atomic references. Extending this methodology, we present the first systematic \\textit{ab initio} study of absorption spectra of Hg$_{\\mathrm{3}}$, Hg$_{\\mathrm{4}}$, Hg$_{\\mathrm{5}}$, which display broad bands in the ranges of 37000-60000 cm$^{-1}$. The consistent agreement with experimental benchmarks and diagnostics confirming single-reference character validates EOM-CCSD as a robust approach for describing excited states and optical spectra of mercury clusters.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.10900",
  "author_total": 2,
  "authors": [
    {
      "name": "Michal Novotný"
    },
    {
      "name": "František Karlický"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4hb42r3mrfhhg.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.10900",
  "fulltext_url": null,
  "id": "4hb42r3mrfhhg",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.10900",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7221093675",
  "pdf_url": "https://arxiv.org/pdf/2610.10900",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-07",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4hb42r3mrfhhg.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:54Z",
      "native_id": "2610.10900",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.10900"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Ab Initio Investigation of Excited States and Absorption Spectra of Small Mercury Clusters (Hg$_{2-5}$)",
  "title_text": "Ab Initio Investigation of Excited States and Absorption Spectra of Small Mercury Clusters (Hg_2−5)",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:54Z",
  "url": "https://research.draconitic.com/paper/4hb42r3mrfhhg",
  "venue": "arXiv",
  "versions": []
}