Resolution of alkane molecular polarizabilities into atomic terms

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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...

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Autores principales: Ferraro, M.B., Caputo, M.C., Lazzeretti, P.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 1998
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v109_n8_p2987_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v109_n8_p2987_Ferraro2023-06-12T16:43:06Z Resolution of alkane molecular polarizabilities into atomic terms J Chem Phys 1998;109(8):2987-2993 Ferraro, M.B. Caputo, M.C. Lazzeretti, P. 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1998 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v109_n8_p2987_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
description 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.
format Artículo
Artículo
publishedVersion
author Ferraro, M.B.
Caputo, M.C.
Lazzeretti, P.
spellingShingle Ferraro, M.B.
Caputo, M.C.
Lazzeretti, P.
Resolution of alkane molecular polarizabilities into atomic terms
author_facet Ferraro, M.B.
Caputo, M.C.
Lazzeretti, P.
author_sort Ferraro, M.B.
title Resolution of alkane molecular polarizabilities into atomic terms
title_short Resolution of alkane molecular polarizabilities into atomic terms
title_full Resolution of alkane molecular polarizabilities into atomic terms
title_fullStr Resolution of alkane molecular polarizabilities into atomic terms
title_full_unstemmed Resolution of alkane molecular polarizabilities into atomic terms
title_sort resolution of alkane molecular polarizabilities into atomic terms
publishDate 1998
url http://hdl.handle.net/20.500.12110/paper_00219606_v109_n8_p2987_Ferraro
work_keys_str_mv AT ferraromb resolutionofalkanemolecularpolarizabilitiesintoatomicterms
AT caputomc resolutionofalkanemolecularpolarizabilitiesintoatomicterms
AT lazzerettip resolutionofalkanemolecularpolarizabilitiesintoatomicterms
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