{
  "annotation_id": "6b928373-d689-48cd-a5e1-b194ba6ae313",
  "date_created": "2026-03-02T18:00:50.152000Z",
  "date_modified": "2026-03-02T18:00:50.152000Z",
  "file_hash": "b25c9972a84b93960f768be60b6514ec51f02eb59581f63876c3411648c33163",
  "private": false,
  "record": {
    "abstract": "We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO\nclusters obtained by an all-electron linear combination of atomic orbitals\nscheme within the density-functional theory with generalized gradient\napproximation to describe the exchange-correlation effects. The vibrational\nstability of all clusters is examined on the basis of the vibrational\nfrequencies. A structure with Cs symmetry is found to be the lowest-energy\nstructure for CuO2, while a -shaped structure with C2v symmetry is the most\nstable structure for CuO3. For the larger CuO6 and CuO clusters, several\ncompetitive structures exist with structures containing ozonide units being\nhigher in energy than those with O2 units. The infrared and Raman spectra are\ncalculated for the stable optimal geometries. ~",
    "arxiv_id": "physics/0402102",
    "authors": [
      "Tunna Baruah",
      "Rajendra R. Zope",
      "Mark R. Pederson"
    ],
    "categories": [
      "physics.atm-clus",
      "cond-mat.other",
      "physics.chem-ph"
    ],
    "doi": "10.1103/PhysRevA.69.023201",
    "journal_ref": "Physical Review A 69, 023201 (2004)",
    "title": "Molecular structures and vibrations of neutral and anionic CuOx (x =   1-3,6) clusters",
    "url": "https://arxiv.org/abs/physics/0402102"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "42103fe1-2de7-408a-b9a1-a8480913c25f",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}