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Wilson, M.; Madden, P.A.; Jemmer, P.; Fowler, P.W.; Batana, A.; Bruno, J.; Munn, R.W.; Monard, M.C. "Models of environmental effects on anion polarizability" (1999) Molecular Physics. 96(10):1457-1467
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Abstract:

This paper deals with three different approaches to the representation of environmental effects on anion polarizability in cubic crystals of the stoichiometry MX, where M is an alkali metal and X is a halogen. Ab initio embedded cluster calculations of the variation in anion polarizability with pressure in a fixed crystal type are presented and compared with experiment. The results are then used in a scaled ab initio model used to predict further values for the pressure dependence of the in-crystal anion polarizability. This scaled model is compared with a fully empirical ‘universal’ model due to Batana et al. based on polarizability change with ionic radius [1997, Molec. Phys., 92, 1029]. The assumptions of the two models differ substantially and the central purpose of this paper is to contrast these differences and highlight their consequences for prediction. Although the empirical model typically overestimates the experimental pressure derivatives, and the ab initio calculations somewhat underestimate them, it is shown that the assumption of incompressible cations in the scaled ab initio-derived model has a firmer physical basis than the empirical picture in which all ions are compressible. © 1999 Taylor & Francis Group, LLC.

Registro:

Documento: Artículo
Título:Models of environmental effects on anion polarizability
Autor:Wilson, M.; Madden, P.A.; Jemmer, P.; Fowler, P.W.; Batana, A.; Bruno, J.; Munn, R.W.; Monard, M.C.
Filiación:Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford, OX1 3QZ, United Kingdom
Department of Chemistry, University of Exeter, Stocker Road, Exeter, EX4 4QD, United Kingdom
Departmento de Química Inorgánica, Analítica y Química Física, Faculdad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
Department of Chemistry, UMIST, Manchester, M60 1QD, United Kingdom
Departamento de Ciências de Computação e Estatística, Instituto de Ciências Matemáticas e de Computação, Universidade de São Paulo, São Carlos, 13560-970, Brazil
Año:1999
Volumen:96
Número:10
Página de inicio:1457
Página de fin:1467
DOI: http://dx.doi.org/10.1080/00268979909483090
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v96_n10_p1457_Wilson

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Citas:

---------- APA ----------
Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., Munn, R.W.,..., Monard, M.C. (1999) . Models of environmental effects on anion polarizability. Molecular Physics, 96(10), 1457-1467.
http://dx.doi.org/10.1080/00268979909483090
---------- CHICAGO ----------
Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., et al. "Models of environmental effects on anion polarizability" . Molecular Physics 96, no. 10 (1999) : 1457-1467.
http://dx.doi.org/10.1080/00268979909483090
---------- MLA ----------
Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., et al. "Models of environmental effects on anion polarizability" . Molecular Physics, vol. 96, no. 10, 1999, pp. 1457-1467.
http://dx.doi.org/10.1080/00268979909483090
---------- VANCOUVER ----------
Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., et al. Models of environmental effects on anion polarizability. Mol. Phys. 1999;96(10):1457-1467.
http://dx.doi.org/10.1080/00268979909483090