Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms

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The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degre...

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Autores principales: Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P.
Formato: Artículo publishedVersion
Publicado: 2001
Materias:
Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v114_n9_p4053_Zitto_oai
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Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00219606_v114_n9_p4053_Zitto_oai
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spelling I28-R145-paper_00219606_v114_n9_p4053_Zitto_oai2020-10-19 Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. 2001 The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms. Fil:Zitto, M.E. 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2001;114(9):4053-4057 Atoms Computational methods Derivatives Polarization Substitution reactions Electric dipole Molecular polarizabilities Molecular dynamics Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v114_n9_p4053_Zitto_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
spellingShingle Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
Zitto, M.E.
Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
topic_facet Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
description The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.
format Artículo
Artículo
publishedVersion
author Zitto, M.E.
Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
author_facet Zitto, M.E.
Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
author_sort Zitto, M.E.
title Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_short Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_full Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_fullStr Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_full_unstemmed Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_sort resolution of molecular polarizabilities of ch3-x and ch3-ch2-x derivatives into atomic terms
publishDate 2001
url http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v114_n9_p4053_Zitto_oai
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