• Title of article

    Accurate energetics for the unimolecular decomposition of HN2

  • Author/Authors

    Walch، نويسنده , , Stephen P. and Partridge، نويسنده , , Harry، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    4
  • From page
    331
  • To page
    334
  • Abstract
    We report internally contracted configuration interaction calculations of the barrier to unimolecular decay of HN2 with cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Extrapolation to the basis set limit gives a barrier height within 0.1 kcal/mol of that used to calibrate the HN2 potential energy surface used by Koizumi, Schatz, and Walch in coupled channel calculations to determine the lifetimes of the lowest vibrational levels of HN2.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1770853