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Abstract:

An ab initio method based on CLOPPA-IPPP (contributions from localized orbitals within the polarization propagator approach — inner projections of the polarization propagator) for analysing the static molecular polarizability tensor is presented. This method makes use of the polarization propagator formalism, together with localized molecular orbitals which closely resemble chemical functions, to decompose each component of the polarizability tensor into contributions arising from different molecular fragments. Within this approach, ‘local’ and ‘mutual’ polarizabilities are defined, which are useful for studying the molecular response to an inhomogeneous electric field. In order to exemplify its capabilities, this method is applied to the study of the polarizability tensor in the series ethane, ethylene and acetylene. © 1997 Taylor & Francis Group, LLC.

Registro:

Documento: Artículo
Título:Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
Autor:Giribet, C.G.; Demarco, Ma.D.; Ruiz De Azúa, M.C.; Contreras, R.H.
Filiación:Dpto. de Fosica, Facultad de Ciencias Exactas y Naturales, 1428 Buenos Aires, Argentina
Año:1997
Volumen:91
Número:1
Página de inicio:105
Página de fin:112
DOI: http://dx.doi.org/10.1080/002689797171797
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v91_n1_p105_Giribet

Referencias:

  • Le Fevre, R.J.W.J., (1961) Proc. R. Soc. New South Wales, 95, p. 1
  • Olson, M.L., Sundberg, K.R., (1978) J. chem. Phys., 69, p. 5400
  • Applequist, J., (1993) J. phys. Chem., 97, p. 6016
  • Shanker, B., Applequist, J., (1994) J. phys. Chem., 98, p. 6486
  • Shanker, B., Applequist, J., (1996) J. phys. Chem., 100, p. 3879
  • Cohen, H.D., Roothaan, C.C.J., (1963) J. chem. Phys., 43, p. S34
  • Garmer, D.R., Stevens, W.J., (1989) J. Phys. Chem., 93, p. 8263
  • Bader, R.F.W., Keith, T.A., Gough, K.M., Laidig, K.E., (1992) Molec. Phys., 75, p. 1167
  • El-Bakali Kassimi, N., Doerksen, R.J., Thakkar, A.J., (1996) J. phys. Chem., 100, p. 8752
  • Parkinson, W.A., Zerner, M.C., (1987) Chem. Phys. Lett., 139, p. 563
  • Voisin, C., Cartier, A., Rivail, J.L., (1992) J. phys. Chem., 96, p. 7966
  • Fraschini, E., Binati, L., Pitea, D., (1996) J. phys. Chem., 100, p. 10564
  • Parasuk, V., Neogrady, P., Lischka, H., Urban, M., (1996) J. phys. Chem., 100, p. 632
  • Yeager, D.L., Olsen, J., Jorgensen, P., (1981) Int. J. Quantum Chem., S15, p. 151
  • McDowell, S.A.C., Amos, R.D., Handy, N.C., (1995) Chem. Phys. Lett., 235, p. 1
  • Sun, H., Mumby, S.J., (1996) J. phys. Chem., 104, p. 1018
  • Dunlap, B.I., (1996) Int. J. Quantum Chem., 58, p. 123
  • Wesolowski, T.A., Weber, J., (1996) Chem. Phys. Lett., 248, p. 71
  • Stone, A.J., (1985) Molec. Phys., 56, p. 1065
  • Nakagawa, S., (1995) Chem. Phys. Lett., 246, p. 256
  • Ángyán, J.G., Jansen, G., Loos, M., Hättig, C., Hess, B.A., (1994) Chem. Phys. Lett., 219, p. 267
  • Gough, K.M., Yacowar, M.M., Cleve, R.H., Dwyer, J.R., (1996) Can. J. Chem., 74, p. 1139
  • Laidig, K.E., (1996) Can. J. Chem., 74, p. 1131
  • Åstrand, P.O., Karlström, G., (1992) Molec. Phys., 77, p. 143
  • Ruiz de Azúa, M.C., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D., (1986) Int. J. Quantum Chem., S20, p. 585
  • Diz, A.C., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., (1990) Int. J. Quantum Chem., 37, p. 663
  • Contreras, R.H., Ruiz de Azúa, M.C., Giribet, C.G., Aucar, G.A., Lobayan de Bonczok, R., (1993) J. Molec. Struct. Theochem, 284, p. 249
  • Engelmann, A.R., Contreras, R.H., (1983) Int. J. Quantum Chem., 23, p. 1033
  • Löwdin, P.O., (1962) J. math. Phys., 3, p. 969. , 1965, Phys. Rev. A., 139, 357
  • Verwoerd, W.S., (1979) Chem. Phys., 44, p. 151
  • Jørgensen, P., Simons, J., Chap. 6 (1981) Second Quantization-Based Methods in Quantum Chemistry, , London: Academic Press
  • Lazzeretti, P., Zanasi, R., (1982) J. chem. Phys., 77, p. 2448
  • Lazzeretti, P., (1979) Int. J. Quantum. Chem., 15, p. 181
  • Lazzeretti, P., (1979) J. chem. Phys., 71, p. 2514
  • McCurdy, C.V., Jr., Rescigno, T.N., Yaeger, D.L., McKoy, V., (1977) Methods of Electronic Structure Theory, 3, p. 339. , Schaefer III H.F., (ed), New York: Plenum Press
  • Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, p. 111. , New York: McGraw-Hill
  • Hehre, W.H., Ditchfield, R., Pople, J.A., (1972) J. chem. Phys., 56, p. 2257
  • van Duijneveldt, F.B., (1971) IBM Res. Rep., 945

Citas:

---------- APA ----------
Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C. & Contreras, R.H. (1997) . Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor. Molecular Physics, 91(1), 105-112.
http://dx.doi.org/10.1080/002689797171797
---------- CHICAGO ----------
Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C., Contreras, R.H. "Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor" . Molecular Physics 91, no. 1 (1997) : 105-112.
http://dx.doi.org/10.1080/002689797171797
---------- MLA ----------
Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C., Contreras, R.H. "Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor" . Molecular Physics, vol. 91, no. 1, 1997, pp. 105-112.
http://dx.doi.org/10.1080/002689797171797
---------- VANCOUVER ----------
Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C., Contreras, R.H. Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor. Mol. Phys. 1997;91(1):105-112.
http://dx.doi.org/10.1080/002689797171797