Zitto, M.E. - Caputo, M.C. - Ferraro, M.B. - Lazzeretti, P.

En:

J Chem Phys 2001;114(9):4053-4057

Fecha:

2001

Formato:

application/pdf

Tipo de documento:

info:eu-repo/semantics/article
info:ar-repo/semantics/artículo
info:eu-repo/semantics/publishedVersion

Descriptores:

Atoms - Computational methods - Derivatives - Polarization - Substitution reactions - Electric dipole - Molecular polarizabilities - Molecular dynamics

Descripción:

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.

Identificador(es):

http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto

Derechos:

info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar

Descargar texto: paper_00219606_v114_n9_p4053_Zitto.oai

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Cita bibliográfica:

Zitto, M.E. (2001). Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms (info:eu-repo/semantics/article). [consultado: ] Disponible en el Repositorio Digital Institucional de la Universidad de Buenos Aires: <http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&cl=CL1&d=paper_00219606_v114_n9_p4053_Zitto_oai>