{
  "abstract": "We present a first-principles characterization of the neutral Au–N 2 van der Waals complex, connecting ab initio electronic structure through quantum close-coupling scattering to macroscopic transport properties, bound rovibrational states, and the second virial coefficient. The two-dimensional rigid-rotor potential energy surface, computed at the UCCSD(T) level with a 60-electron effective core potential for Au, was obtained from a dense (R,θ) ab initio grid subjected to systematic outlier removal: a short-range (R ≲ 3–5 Å, angledependent) discontinuous branch, roughly two orders of magnitude deeper than the surrounding physical surface, was identified and excluded following diagnosis as a likely single-reference electronic-structure artifact, together with a smaller population of isolated numerical outliers. The resulting physical surface has a global well depth of −104.9 cm −1 , 1.5–3 times deeper than the isoelectronic neutral Ag–N 2 complex depending on orientation, consistent with gold’s larger polarizability and stronger relativistic effects. Full close-coupling scattering calculations show that Au–N 2 requires roughly twice the partial waves of Ag–N 2 to converge at equal collision energy, a direct, quantified consequence of the deeper well. Generalized Senftleben–Beenakker cross sections, computed at six collision energies spanning 20–500 cm −1 using a corrected channel-filtering procedure for energies at which some rotational levels are energetically closed, were thermally averaged via calibrated Chapman–Enskog theory to yield diffusion coefficients and viscosity for Au dilute in N 2 buffer gas. Twenty five converged bound rovibrational levels were located across three (J tot , parity) blocks, a richer progression than Ag–N 2 consistent with the deeper well, though the deepest few levels per block did not converge, a documented numerical limitation attributed to short-range potential extrapolation rather than a physical finding. The second virial coefficient remains negative throughout the tested range up to 1000 K, indicating a substantially higher Boyle temperature than neutral Ag–N 2 (370 K). Comparison with the isoelectronic Ag–N 2 system, and with prior close-coupling studies of the related Na–N 2 and Ag–N 2 systems, provides both physical-consistency checks and a quantitative picture of how relativistic and polarizability effects scale across this coinage-metal pair. To our knowledge, these constitute the first reported potential energy surface, scattering calculations, and transport properties for the Au–N 2 complex.",
  "abstract_shown": true,
  "affiliations": [
    "Computation-based Science and Technology Research Centre (CaSToRC",
    "Institute"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "M. Doust Mohammadi"
    },
    {
      "name": "Mohsen Doust Mohammadi",
      "orcid": "0000-0003-2449-2962"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2c5krvaz0p73b.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008130/v1",
  "fulltext_url": null,
  "id": "2c5krvaz0p73b",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008130/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",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7204928007",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008130/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-31",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/2c5krvaz0p73b.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008130",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008130/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Ab Initio Potential Energy Surface, Quantum Close-Coupling Scattering, and Transport Properties of the Au–N2 van der Waals Complex",
  "title_text": "Ab Initio Potential Energy Surface, Quantum Close-Coupling Scattering, and Transport Properties of the Au–N2 van der Waals Complex",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/2c5krvaz0p73b",
  "venue": "ChemRxiv",
  "versions": []
}