Models of environmental effects on anion polarizability

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 pres...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Wilson, M., Madden, P.A., Jemmer, P., Fowler, P.W., Batana, A., Bruno, J., Munn, R.W., Monard, M.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00268976_v96_n10_p1457_Wilson
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00268976_v96_n10_p1457_Wilson
record_format dspace
spelling todo:paper_00268976_v96_n10_p1457_Wilson2023-10-03T14:37:21Z Models of environmental effects on anion polarizability Wilson, M. Madden, P.A. Jemmer, P. Fowler, P.W. Batana, A. Bruno, J. Munn, R.W. Monard, M.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00268976_v96_n10_p1457_Wilson
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Wilson, M.
Madden, P.A.
Jemmer, P.
Fowler, P.W.
Batana, A.
Bruno, J.
Munn, R.W.
Monard, M.C.
spellingShingle 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
author_facet Wilson, M.
Madden, P.A.
Jemmer, P.
Fowler, P.W.
Batana, A.
Bruno, J.
Munn, R.W.
Monard, M.C.
author_sort Wilson, M.
title Models of environmental effects on anion polarizability
title_short Models of environmental effects on anion polarizability
title_full Models of environmental effects on anion polarizability
title_fullStr Models of environmental effects on anion polarizability
title_full_unstemmed Models of environmental effects on anion polarizability
title_sort models of environmental effects on anion polarizability
url http://hdl.handle.net/20.500.12110/paper_00268976_v96_n10_p1457_Wilson
work_keys_str_mv AT wilsonm modelsofenvironmentaleffectsonanionpolarizability
AT maddenpa modelsofenvironmentaleffectsonanionpolarizability
AT jemmerp modelsofenvironmentaleffectsonanionpolarizability
AT fowlerpw modelsofenvironmentaleffectsonanionpolarizability
AT batanaa modelsofenvironmentaleffectsonanionpolarizability
AT brunoj modelsofenvironmentaleffectsonanionpolarizability
AT munnrw modelsofenvironmentaleffectsonanionpolarizability
AT monardmc modelsofenvironmentaleffectsonanionpolarizability
_version_ 1807322690623635456

Ejemplares similares