Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Resolution of alkane molecular polarizabilities into atomic terms |
Autor: | Ferraro, M.B.; Caputo, M.C.; Lazzeretti, P. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Pab. I, (1428) Buenos Aires, Argentina Dipartimento di Chimica, Università degli Studi di Modena, Via Campi 183, 41100 Modena, Italy
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Año: | 1998
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Volumen: | 109
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Número: | 8
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Página de inicio: | 2987
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Página de fin: | 2993
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DOI: |
http://dx.doi.org/10.1063/1.476890 |
Título revista: | Journal of Chemical Physics
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Título revista abreviado: | J Chem Phys
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ISSN: | 00219606
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CODEN: | JCPSA
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PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v109_n8_p2987_Ferraro.pdf |
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v109_n8_p2987_Ferraro |
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Citas:
---------- APA ----------
Ferraro, M.B., Caputo, M.C. & Lazzeretti, P.
(1998)
. Resolution of alkane molecular polarizabilities into atomic terms. Journal of Chemical Physics, 109(8), 2987-2993.
http://dx.doi.org/10.1063/1.476890---------- CHICAGO ----------
Ferraro, M.B., Caputo, M.C., Lazzeretti, P.
"Resolution of alkane molecular polarizabilities into atomic terms"
. Journal of Chemical Physics 109, no. 8
(1998) : 2987-2993.
http://dx.doi.org/10.1063/1.476890---------- MLA ----------
Ferraro, M.B., Caputo, M.C., Lazzeretti, P.
"Resolution of alkane molecular polarizabilities into atomic terms"
. Journal of Chemical Physics, vol. 109, no. 8, 1998, pp. 2987-2993.
http://dx.doi.org/10.1063/1.476890---------- VANCOUVER ----------
Ferraro, M.B., Caputo, M.C., Lazzeretti, P. Resolution of alkane molecular polarizabilities into atomic terms. J Chem Phys. 1998;109(8):2987-2993.
http://dx.doi.org/10.1063/1.476890