{
  "annotation_id": "fe7c4036-5a52-4d50-a4e4-91533f199ff0",
  "date_created": "2026-03-02T18:01:21.360000Z",
  "date_modified": "2026-03-02T18:01:21.360000Z",
  "file_hash": "93cb8b25a8603d28f53056009ad92fd987af79913472b0cb9c4cc74d4490edd0",
  "private": false,
  "record": {
    "abstract": "Rearrangement mechanisms of the water dimer and the cage form of the water\nhexamer are examined theoretically with particular reference to tunneling\nsplittings and spectroscopy. The three lowest barrier rearrangements of the\nwater dimer are characterized by {\\it ab initio} methods and compared with the\nresults of previous constrained calculations. The acceptor-tunneling pathway\ndoes not proceed via a direct rotation around the $C_2$ axis of the acceptor,\nbut rather via relatively asynchronous rotation of the donor about the hydrogen\nbond and an associated `wag\u0027 of the acceptor. Rearrangements between different\ncage isomers of the water hexamer are studied for two empirical potentials. The\nexperimentally observed triplet splittings may be the result of flip and\nbifurcation rearrangements of the two single-donor, single-acceptor monomers.\nTwo-dimensional quantum calculations of the nuclear dynamics suggest that\ndelocalization over more than one cage isomer may occur, especially in excited\nstates.",
    "arxiv_id": "physics/9810031",
    "authors": [
      "David J. Wales"
    ],
    "categories": [
      "physics.atm-clus",
      "physics.chem-ph"
    ],
    "doi": "10.1007/978-3-642-58389-6_4",
    "title": "Rearrangements of Water Dimer and Hexamer",
    "url": "https://arxiv.org/abs/physics/9810031"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "a5729ef4-ef1b-40f5-a7b1-90dd31326ff4",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}