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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Detalles Bibliográficos
Autores principales: Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P.
Formato: JOUR
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v114_n9_p4053_Zitto
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spelling todo:paper_00219606_v114_n9_p4053_Zitto2023-10-03T14:24:00Z Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Atoms Computational methods Derivatives Polarization Substitution reactions Electric dipole Molecular polarizabilities Molecular dynamics 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
work_keys_str_mv AT zittome resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
AT caputomc resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
AT ferraromb resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
AT lazzerettip resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
_version_ 1782031069136027648

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