{
  "annotation_id": "bee97d57-16df-4614-b42e-08289e714f34",
  "date_created": "2026-03-02T18:00:42.340000Z",
  "date_modified": "2026-03-02T18:00:42.340000Z",
  "file_hash": "168dafbbc3b9b6352f09c65307d47a74c3b8ab2ac97b5c8561be08ade0e8896c",
  "private": false,
  "record": {
    "abstract": "The paper presents a theoretical study of the dynamics of the H + HCl system\non the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H.\n-J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was\nemployed to calculate state-to-state reaction probabilities for the exchanged\nand abstraction channels. The most recent PES for the system has been used in\nthe calculations. Reaction probabilities have also been calculated for several\nvalues of the total angular momentum J \u003e 0. Those have then been used to\nestimate cross sections and rate constants for both channels. The calculated\ncross sections can be compared with the results of previous quasiclassical\ntrajectory calculations and reaction dynamics experimental on the abstraction\nchannel. In addition, the calculated rate constants are in the reasonably good\nagreement with experimental measurement.",
    "arxiv_id": "physics/0303107",
    "authors": [
      "Li Yao",
      "Ke-Li Han",
      "He-Shan Song",
      "Dong-Hui Zhang"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "doi": "10.1021/jp027056v",
    "title": "Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl   Reaction",
    "url": "https://arxiv.org/abs/physics/0303107"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "b82d4c09-af70-4097-9930-ccf2ac7cf65f",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}