• Title of article

    Transferability in multicenter polarizabilities of alkanes and alcohols derived from ab initio polarized one-electron potentials

  • Author/Authors

    Nakagawa، نويسنده , , Setsuko، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1997
  • Pages
    6
  • From page
    272
  • To page
    277
  • Abstract
    The ab initio polarized one-electron potential method has been previously used to determine multicenter dipole polarizabilities of molecules with success. This method is used here to demonstrate the transferability in the multicenter polarizabilities of methane, ethane, propane, n-butane, water, methanol, ethanol and propanol. Three classical models of atom, bond and combined atom-bond polarizability are investigated. The near-transferability of the multicenter polarization parameters is found in these three models. The qualitative correspondence between theoretical and empirical approaches is also shown for the atom and bond polarizabilities.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1997
  • Journal title
    Chemical Physics Letters
  • Record number

    1771522