Artículo
Monard, M.C.; Batana, A.; Bruno, J.A.O. "Calculation of the pressure dependence of anion polarizabilities in crystals" (1999) Computers and Chemistry. 23(5):493-501
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Abstract:
A program has been developed in Maple V that allows for the calculation of anion polarizabilities of ionic crystals (based on the Clausius-Mossotti treatment) and its pressure dependence. It has been applied to alkali halides for which the results may be compared to those obtained from experimental data. It opens the possibility of its further use for the evaluation of the pressure dependence of the dielectric constant from the knowledge of experimental data at p = 0; we here apply this to alkaline-earth fluorides obtaining very good results. © 1999 Elsevier Science Ltd. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Calculation of the pressure dependence of anion polarizabilities in crystals |
| Autor: | Monard, M.C.; Batana, A.; Bruno, J.A.O. |
| Filiación: | Universidade de São Paulo/ILTC, Instituto de Ciéncias Matemáticas de São Carlos, Departmento de Ciências de Computação e Estatística, Caixa Postal 668, 13560-970 - São Carlos, SP, Brazil Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria - Pabellón 2, Buenos Aires, Argentina |
| Palabras clave: | Dielectric properties; High pressure; Ionic crystals; Polarizabilities |
| Año: | 1999 |
| Volumen: | 23 |
| Número: | 5 |
| Página de inicio: | 493 |
| Página de fin: | 501 |
| DOI: | http://dx.doi.org/10.1016/S0097-8485(99)00021-2 |
| Título revista: | Computers and Chemistry |
| Título revista abreviado: | Comput. Chem. |
| ISSN: | 00978485 |
| CODEN: | COCHD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v23_n5_p493_Monard |
Referencias:
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Citas:
---------- APA ----------
Monard, M.C., Batana, A. & Bruno, J.A.O. (1999) . Calculation of the pressure dependence of anion polarizabilities in crystals. Computers and Chemistry, 23(5), 493-501.http://dx.doi.org/10.1016/S0097-8485(99)00021-2
---------- CHICAGO ----------
Monard, M.C., Batana, A., Bruno, J.A.O. "Calculation of the pressure dependence of anion polarizabilities in crystals" . Computers and Chemistry 23, no. 5 (1999) : 493-501.http://dx.doi.org/10.1016/S0097-8485(99)00021-2
---------- MLA ----------
Monard, M.C., Batana, A., Bruno, J.A.O. "Calculation of the pressure dependence of anion polarizabilities in crystals" . Computers and Chemistry, vol. 23, no. 5, 1999, pp. 493-501.http://dx.doi.org/10.1016/S0097-8485(99)00021-2
---------- VANCOUVER ----------
Monard, M.C., Batana, A., Bruno, J.A.O. Calculation of the pressure dependence of anion polarizabilities in crystals. Comput. Chem. 1999;23(5):493-501.http://dx.doi.org/10.1016/S0097-8485(99)00021-2
