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

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Zitto, Miguel Eduardo, Caputo, María Cristina, Ferraro, Marta Beatriz
Publicado: 2001
Materias:
Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v114_n9_p4053_Zitto
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 paper:paper_00219606_v114_n9_p4053_Zitto
record_format dspace
spelling paper:paper_00219606_v114_n9_p4053_Zitto2023-06-08T14:44:03Z Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms Zitto, Miguel Eduardo Caputo, María Cristina Ferraro, Marta Beatriz 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. 2001 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v114_n9_p4053_Zitto 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, Miguel Eduardo
Caputo, María Cristina
Ferraro, Marta Beatriz
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.
author Zitto, Miguel Eduardo
Caputo, María Cristina
Ferraro, Marta Beatriz
author_facet Zitto, Miguel Eduardo
Caputo, María Cristina
Ferraro, Marta Beatriz
author_sort Zitto, Miguel Eduardo
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v114_n9_p4053_Zitto
http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
work_keys_str_mv AT zittomigueleduardo resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
AT caputomariacristina resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
AT ferraromartabeatriz resolutionofmolecularpolarizabilitiesofch3xandch3ch2xderivativesintoatomicterms
_version_ 1768543214705311744

Ejemplares similares