Navegar

Colección

Datos Estadísticas

Artículo

El editor permite incluir el artículo en su versión final en nuestro repositorio
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

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.

Registro:

Documento: Artículo
Título:Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
Autor:Zitto, M.E.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Ciudad:Woodbury, NY, United States
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturelles, Pab. I, (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
CONICET
Palabras clave:Atoms; Computational methods; Derivatives; Polarization; Substitution reactions; Electric dipole; Molecular polarizabilities; Molecular dynamics
Año:2001
Volumen:114
Número:9
Página de inicio:4053
Página de fin:4057
DOI: http://dx.doi.org/10.1063/1.1343902
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v114_n9_p4053_Zitto.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v114_n9_p4053_Zitto

Referencias:

  • Pascal, P., (1910) Ann. Chim. Phys., 19, p. 5
  • Pascal, P., (1912) Ann. Chim. Phys., 25, p. 289
  • Pascal, P., (1913) Ann. Chim. Phys., 24, p. 218
  • Selwood, P.W., (1956) Magnetochemistry, 2nd Ed., , Interscience, New York
  • Bader, R.F.W., (1990) Atoms in Molecules-A Quantum Theory, , Oxford U.P., Oxford
  • Bader, R.F.W., (1991) Chem. Rev., 91, p. 893
  • Bader, R.F.W., (1985) Acc. Chem. Res., 18, p. 9
  • Keith, T.A., Bader, R.F.W., (1996) Can. J. Chem., 74, p. 185
  • Bader, R.F.W., Nguyen-Dang, T.T., (1981) Adv. Quantum Chem., 14, p. 63
  • Applequist, J., (1977) Acc. Chem. Res., 10, p. 79
  • Delhommelle, J., Granucci, G., Brenner, V., Millié, P., Boutin, A., Fuchs, A.H., (1999) Mol. Phys., 97, p. 1117
  • Celebi, N., Ángyán, J.G., Dehez, F., Millot, C., Chipot, C., (2000) J. Chem. Phys., 112, p. 2709
  • Ferraro, M.B., Caputo, M., Lazzeretti, P., (1998) J. Chem. Phys., 109, p. 2987
  • Ferraro, M.B., Caputo, M.C., (1999) J. Chem. Phys., 110, p. 10706
  • Lazzeretti, P., Caputo, M.C., Ferraro, M.B., (1999) Chem. Phys., 246, p. 75
  • Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2000) Chem. Phys., 259, p. 1
  • Goeppert-Mayer, M., (1931) Ann. Phys. (Leipzig), 9, p. 273
  • Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507
  • Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York
  • Lazzeretti, P., Zanasi, R., (1985) Phys. Rev. A, 32, p. 2607
  • Lazzeretti, P., Zanasi, R., Raynes, W.T., (1987) J. Chem. Phys., 87, p. 1681
  • Moccia, R., (1970) Chem. Phys. Lett., 5, p. 265
  • Pauling, L., (1932) J. Am. Chem. Soc., 54, p. 3570
  • Pascal, P., (1910) Ann. Chim. Phys., 19, p. 5
  • Pascal, P., (1912) Ann. Chim. Phys., 25, p. 289
  • Pascal, P., (1913) Ann. Chim. Phys., 24, p. 218
  • Selwood, P.W., (1956) Magnetochemistry, 2nd Ed., , Interscience, New York
  • Bader, R.F.W., (1990) Atoms in Molecules-A Quantum Theory, , Oxford U.P., Oxford
  • Bader, R.F.W., (1991) Chem. Rev., 91, p. 893
  • Bader, R.F.W., (1985) Acc. Chem. Res., 18, p. 9
  • Keith, T.A., Bader, R.F.W., (1996) Can. J. Chem., 74, p. 185
  • Bader, R.F.W., Nguyen-Dang, T.T., (1981) Adv. Quantum Chem., 14, p. 63
  • Applequist, J., (1977) Acc. Chem. Res., 10, p. 79
  • Delhommelle, J., Granucci, G., Brenner, V., Millié, P., Boutin, A., Fuchs, A.H., (1999) Mol. Phys., 97, p. 1117
  • Celebi, N., Ángyán, J.G., Dehez, F., Millot, C., Chipot, C., (2000) J. Chem. Phys., 112, p. 2709
  • Ferraro, M.B., Caputo, M., Lazzeretti, P., (1998) J. Chem. Phys., 109, p. 2987
  • Ferraro, M.B., Caputo, M.C., (1999) J. Chem. Phys., 110, p. 10706
  • Lazzeretti, P., Caputo, M.C., Ferraro, M.B., (1999) Chem. Phys., 246, p. 75
  • Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., (2000) Chem. Phys., 259, p. 1
  • Goeppert-Mayer, M., (1931) Ann. Phys., 9, p. 273. , Leipzig
  • Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507
  • Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic, New York
  • Lazzeretti, P., Zanasi, R., (1985) Phys. Rev. A, 32, p. 2607
  • Lazzeretti, P., Zanasi, R., Raynes, W.T., (1987) J. Chem. Phys., 87, p. 1681
  • Moccia, R., (1970) Chem. Phys. Lett., 5, p. 265
  • Pauling, L., (1932) J. Am. Chem. Soc., 54, p. 3570

Citas:

---------- APA ----------
Zitto, M.E., Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2001) . Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms. Journal of Chemical Physics, 114(9), 4053-4057.
http://dx.doi.org/10.1063/1.1343902
---------- CHICAGO ----------
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" . Journal of Chemical Physics 114, no. 9 (2001) : 4053-4057.
http://dx.doi.org/10.1063/1.1343902
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 114, no. 9, 2001, pp. 4053-4057.
http://dx.doi.org/10.1063/1.1343902
---------- VANCOUVER ----------
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. J Chem Phys. 2001;114(9):4053-4057.
http://dx.doi.org/10.1063/1.1343902