{
  "annotation_id": "7c2e9d45-2290-4ed2-921e-3944c8d27113",
  "date_created": "2026-03-02T18:00:31.677000Z",
  "date_modified": "2026-03-02T18:00:31.677000Z",
  "file_hash": "28b92e2bea26ec2ec058aed354cfe77c16265d1ed1d907d28c1a66c2495a45be",
  "private": false,
  "record": {
    "abstract": "The generalized relativistic effective core potential (GRECP) approach is\nemployed in the framework of multireference single- and double-excitation\nconfiguration interaction (MRD-CI) method to calculate the spin-orbit (SO)\nsplitting in the $^2P^o$ ground state of the Tl atom and spectroscopic\nconstants for the $0^+$ ground state of TlH. The 21-electron GRECP for Tl is\nused and the outer core 5s and 5p pseudospinors are frozen with the help of the\nlevel shift technique. The spin-orbit selection scheme with respect to\nrelativistic multireference states and the corresponding code are developed and\napplied in the calculations. In this procedure both correlation and spin-orbit\ninteractions are taken into account. A [4,4,4,3,2] basis set is optimized for\nthe Tl atom and employed in the TlH calculations. Very good agreement is found\nfor the equilibrium distance, vibrational frequency, and dissociation energy of\nthe TlH ground state ($R_e=1.870 \\AA, \\omega_e=1420 cm^{-1}, D_e=2.049 eV$) as\ncompared with the experimental data ($R_e=1.868 \\AA, \\omega_e=1391 cm^{-1},\nD_e=2.06 eV$).",
    "arxiv_id": "physics/0008155",
    "authors": [
      "A. V. Titov",
      "N. S. Mosyagin",
      "A. B. Alekseyev",
      "R. J. Buenker"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "title": "GRECP/MRD-CI calculations of the spin-orbit splitting in the ground   state of Tl and of the spectroscopic properties of TlH",
    "url": "https://arxiv.org/abs/physics/0008155"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "ac72e8f3-21de-4eff-b3e9-e1e79b48d3ac",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}