Resolution of alkane molecular polarizabilities into atomic terms
Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the part...
| Autores principales: | , |
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| Publicado: |
1998
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v109_n8_p2987_Ferraro http://hdl.handle.net/20.500.12110/paper_00219606_v109_n8_p2987_Ferraro |
| Aporte de: |
| Sumario: | Two additive schemes for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have been carried out for a few terms of the alkane series to test the reliability of the partition method. Gross atomic isotropic contributions evaluated for carbon, αAvC≈5.7a.u., and hydrogen, αAvH≈2.7a.u., are actually transferable from molecule to molecule, and can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the alkane series. © 1998 American Institute of Physics. |
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