• Title of article

    Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory

  • Author/Authors

    Manohar، نويسنده , , Prashant Uday and Pal، نويسنده , , Sourav، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2007
  • Pages
    5
  • From page
    321
  • To page
    325
  • Abstract
    In this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) theory. These radicals can be treated as electron attached (EA) states of the corresponding closed-shell cations. Additionally, we also report analytical polarizabilities of some doublet radicals, which can be considered as ionized (IP) states of the corresponding anions. We compare our results with finite field FSMRCC response and the available benchmark results.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2007
  • Journal title
    Chemical Physics Letters
  • Record number

    1921646