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...

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Detalles Bibliográficos
Autores principales: Ferraro, Marta Beatriz, Caputo, María Cristina
Publicado: 1998
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:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00219606_v109_n8_p2987_Ferraro2023-06-08T14:44:01Z Resolution of alkane molecular polarizabilities into atomic terms Ferraro, Marta Beatriz Caputo, María Cristina 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 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
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
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.
author Ferraro, Marta Beatriz
Caputo, María Cristina
spellingShingle Ferraro, Marta Beatriz
Caputo, María Cristina
Resolution of alkane molecular polarizabilities into atomic terms
author_facet Ferraro, Marta Beatriz
Caputo, María Cristina
author_sort Ferraro, Marta Beatriz
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 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
work_keys_str_mv AT ferraromartabeatriz resolutionofalkanemolecularpolarizabilitiesintoatomicterms
AT caputomariacristina resolutionofalkanemolecularpolarizabilitiesintoatomicterms
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