• Title of article

    What is the structure of FeC5H6+?

  • Author/Authors

    Bauschlicher Jr.، نويسنده , , Charles W. and Sodupe، نويسنده , , Mariona، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    7
  • From page
    526
  • To page
    532
  • Abstract
    Calculations performed using both density functional theory (DFT) and the modified coupled-pair functional (MCPF) approach show that FeC5H6+ is more stable than HFeC5H5+ by about 10 kcal/mol. The ground state of FeC5H6+ is a quartet state derived from the 3d7 occupation of Fe+. For HFeC5H5+, the MCPF approach yields a sextet ground state while DFT yields a quartet; however, these two states are close in energy at both levels of theory.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1774214