Abstract:
A program in Maple V is developed that allows for the calculation of polarizabilities of both anions and cations on the basis of a new method and of the extension of the one developed previously. Furthermore, an alternative way of evaluation of ∂ri/∂p is given. Values of ∂αtotal/∂p can be evaluated for a given salt even when experimental data at high pressures are not available. © 2001 Elsevier Science Ltd. All rights reserved.
Registro:
Documento: |
Artículo
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Título: | Pressure dependence of ionic polarizabilities in crystals |
Autor: | Carolina Monard, M.; Bruno, J.A.O.; Faour, J.; Batana, A. |
Filiación: | Departamento de Ciências de Computação e Estatı́stica, Instituto de Ciências Matemáticas de São Carlos, Universidade de São Paulo/ILTC, Caixa Postal 668, 13560-970-São Carlos SP, Brazil Departamento de Quimica Inorganica, Facultad de Ciencias Exactas/Naturales, Universidad de Buenos Aires, Ciudad Universitaria-Pabellon 2, Buenos Aires, Argentina
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Palabras clave: | Dielectric properties; High pressure; Ionic crystals; Polarizabilities; Computer software; High pressure effects; Negative ions; Partial differential equations; Polarization; Positive ions; Salts; Ionic crystals; Dielectric materials |
Año: | 2001
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Volumen: | 25
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Número: | 5
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Página de inicio: | 429
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Página de fin: | 438
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DOI: |
http://dx.doi.org/10.1016/S0097-8485(00)00107-8 |
Título revista: | Computers and Chemistry
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Título revista abreviado: | Comput. Chem.
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ISSN: | 00978485
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v25_n5_p429_CarolinaMonard |
Referencias:
- Batana, A., Bruno, J., Munn, R.W., (1997) Mol. Phys., 92 (6), p. 1029
- Char, B.W., Geddes, K.O., Gonnet, G.O., Leong, B.L., Monagan, M.B., Watt, S.M., (1991) Maple V Language Reference Manual, , Springer-Verlag, New York
- Jemmer, P., Fowler, P.W., Wilson, M., Madden, P.A., (1998) J. Phys. Chem., A102 (43), p. 8377
- Monard, M.C., Bruno, J., Batana, A., (1997) Tech. Rep. ICMSC-USP, 51. , ftp://ftp.icmc.sc.usp.br/pub/BIBLIOTECA/rel_tec/Rt_51.ps.zip
- Monard, M.C., Batana, A., Bruno, J., (1999) Tech. Rep. ICMSC-USP, 82. , ftp://ftp.icmc.sc.usp.br/pub/BIBLIOTECA/rel_tec/Rt_82.ps.zip
- Monard, M.C., Batana, A., Bruno, J., (1999) Computers & Chemistry, 23, p. 493
- Monard, M.C., Batana, A., Bruno, J., (2000) Tech. Rep. ICMSC-USP, , in press
- Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., Munn, R.W., Monard, M.C., (1999) Mol. Phys., 96, p. 1457
Citas:
---------- APA ----------
Carolina Monard, M., Bruno, J.A.O., Faour, J. & Batana, A.
(2001)
. Pressure dependence of ionic polarizabilities in crystals. Computers and Chemistry, 25(5), 429-438.
http://dx.doi.org/10.1016/S0097-8485(00)00107-8---------- CHICAGO ----------
Carolina Monard, M., Bruno, J.A.O., Faour, J., Batana, A.
"Pressure dependence of ionic polarizabilities in crystals"
. Computers and Chemistry 25, no. 5
(2001) : 429-438.
http://dx.doi.org/10.1016/S0097-8485(00)00107-8---------- MLA ----------
Carolina Monard, M., Bruno, J.A.O., Faour, J., Batana, A.
"Pressure dependence of ionic polarizabilities in crystals"
. Computers and Chemistry, vol. 25, no. 5, 2001, pp. 429-438.
http://dx.doi.org/10.1016/S0097-8485(00)00107-8---------- VANCOUVER ----------
Carolina Monard, M., Bruno, J.A.O., Faour, J., Batana, A. Pressure dependence of ionic polarizabilities in crystals. Comput. Chem. 2001;25(5):429-438.
http://dx.doi.org/10.1016/S0097-8485(00)00107-8