{
  "annotation_id": "87420abf-b339-4652-91fd-b0b0b0c44b99",
  "date_created": "2026-03-02T18:01:00.693000Z",
  "date_modified": "2026-03-02T18:01:00.693000Z",
  "file_hash": "2da36386d55c7a0992abba90aa1aefb27c10e9635e07c294423b288aefef0e30",
  "private": false,
  "record": {
    "abstract": "DFT (density functional theory) anharmonic force fields with basis sets near\nthe Kohn-Sham limit have been obtained for perchloric acid, HClO$_4$, and\nperchloric anhydride, Cl$_2$O$_7$. Calculated fundamental frequencies are in\nvery good agreement with available experimental data. Some reassignments in the\nvibrational spectra of Cl$_2$O$_7$ are proposed based on our calculations.\nHClO$_4$ and Cl$_2$O$_7$ are particularly severe examples of the `inner\npolarization\u0027 phenomenon. The polarization consistent basis sets pc-1 and pc-2\n(as well as their augmented counterparts) should be supplemented with two\n(preferably three) and one (preferably two) high-exponent $d$ functions,\nrespectively, on second-row atoms. Complete anharmonic force fields are\navailable as electronic supporting information.",
    "arxiv_id": "physics/0508075",
    "authors": [
      "A. Daniel Boese",
      "Jan M. L. Martin"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "doi": "10.1016/j.molstruc.2005.07.009",
    "journal_ref": "Journal of Molecular Structure 780-781, 310-316 (2006)",
    "title": "Anharmonic force fields of perchloric acid, HClO$_4$, and perchloric   anhydride, Cl$_2$O$_7$. An extreme case of inner polarization",
    "url": "https://arxiv.org/abs/physics/0508075"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "d1bdc602-edc0-48ae-b641-a5afb108f5a1",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}