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
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