{
  "annotation_id": "00ca0e96-cc1a-48a4-8bb8-b089c1517660",
  "date_created": "2026-03-02T18:00:42.744000Z",
  "date_modified": "2026-03-02T18:00:42.744000Z",
  "file_hash": "630060ef3cb3c319d1efadffa060ec27cf6ac47b143db5f63399bd82d4a92f19",
  "private": false,
  "record": {
    "abstract": "Time-dependent wave packet calculations for the reaction H+HCl and its\nisotopic reactions are carried out on the potential energy surface (PES) of\nBian and Werner (BW2) [Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112,\n220]. Reaction probabilities for the exchanged and abstraction channels are\ncalculated from various initial rotational states of the reagent. Those have\nthen been used to estimate reaction cross sections and rate constants which\nalso are calculated and explained by the zero-point energy and the tunneling\neffect. The results of this work were compared with that of previous\nquasiclassical trajectory calculations and reaction dynamics experiments on the\nabstraction channel. In addition, the calculated rate constants are in\nreasonably good agreement with experimental measurements for both channels. Key\nwords: ab initio, H/D+ DCl/HCl, collision energy, integral cross section, rate\nconstan",
    "arxiv_id": "physics/0304065",
    "authors": [
      "Li Yao",
      "Ke-Li Han",
      "He-Shan Song",
      "Dong-Hui Zhang"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "title": "Thermal Study of the X+YCl (X, Y=H, D) Reactions",
    "url": "https://arxiv.org/abs/physics/0304065"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "494b81d1-fcd7-41ce-a3b2-afcf4f4783e1",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}