{
  "abstract": "Understanding vibronic coupling in molecular materials is crucial in the development of high performance molecule-based optical and quantum technologies. Vibronic coupling governs spin state lifetimes in these systems, and is additionally a source of decoherence. Hence, gaining detailed understanding of vibronic coupling will enable improvement of candidate materials. In this regard, magneto-spectroscopic techniques provide a direct probe of the vibronic coupling, which can be performed on polycrystalline and more recently single crystal samples. Single crystal magneto-spectroscopy offers a clear advantage due to its improved resolution and its ability to probe magnetic anisotropy, however, simulating the resulting spectra has proven difficult due to the simultaneous requirements of solid-state phonon calculations, embedded correlated electronic structure theory methods, and inclusion of large numbers of vibrational modes in the Hamiltonian to recreate experimental spectra. In this work we present single crystal far-infrared magneto-spectroscopy (FIRMS) and photo-luminescence magneto-spectroscopy (PLUMS) measurements on [Yb(trensal)] . We can experimentally verify previous assertions that most of the vibronic transitions in the FIRMS map are intra-Kramers doublet transitions and additionally elucidate the origin of the transitions observed in the PLUMS map. Crucially, to achieve this we have developed a new computational framework to perform robust and efficient simulations of magneto-spectroscopy incorporating hundreds of vibrational modes based on ab initio simulations in the solid state.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Manchester, Oxford Road, Manchester, UK, M13 9PL",
    "Research School of Chemistry",
    "Australian National University",
    "Department of Chemistry",
    "University of Copenhagen",
    "National High Magnetic Field Laboratory"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "William T. Morrillo"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Benjamin E. Atkinson"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Steen H. Hansen"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Stergios Piligkos"
    },
    {
      "affs": [
        5
      ],
      "name": "Dmitry Smirnov"
    },
    {
      "affs": [
        5
      ],
      "name": "Mykhaylo Ozerov"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Nicholas F. Chilton",
      "orcid": "0000-0002-8604-0171"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2jsreckft5xc1.bib",
  "cited_by": 1,
  "doi": "10.26434/chemrxiv.15008092/v1",
  "fulltext_url": null,
  "id": "2jsreckft5xc1",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008092/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2504|Magnetism in coordination complexes"
    ]
  ],
  "openalex": "W7204809639",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008092/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-31",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/2jsreckft5xc1.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008092",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008092/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Magnetism in coordination complexes",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Single Crystal Vibronic Spectroscopy of [Yb(trensal)]",
  "title_text": "Single Crystal Vibronic Spectroscopy of [Yb(trensal)]",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/2jsreckft5xc1",
  "venue": "ChemRxiv",
  "versions": []
}