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

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. (C) 1997 Elsevier Science B.V.