• Title of article

    Multireference Mّller-Plesset perturbation treatment for valence and Rydberg excited states of benzene

  • Author/Authors

    Hirao، نويسنده , , K. and Nakano، نويسنده , , H. and Hashimoto، نويسنده , , T.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    6
  • From page
    430
  • To page
    435
  • Abstract
    State-specific multireference Møller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence π-π∗ excitation energies (experimental values in parentheses) are 1B2u, 4.77 (4.90), 1B1u, 6.98 (6.20), 1E1u, 6.98 (6.94) and 1E2g, 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1773181