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Deriving empirical potentials for molecular ionic materials

Published online by Cambridge University Press:  05 July 2018

R. A. Jackson ,
P. A. Meenan ,
G. D. Price ,
K. J. Roberts ,
G. B. Telfer  and
P. J. Wilde
R. A. Jackson
Affiliation:
Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK
P. A. Meenan
Affiliation:
Experimental Station, E I DuPont de Nemours & Co, Wilmington, DE 19880-0304, USA
G. D. Price
Affiliation:
Department of Geological Sciences, University College London, Gower St, London WC1E 6BT, UK
K. J. Roberts
Affiliation:
Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK
G. B. Telfer
Affiliation:
Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK
P. J. Wilde
Affiliation:
Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK
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Abstract

The procedure for deriving interatomic potentials for molecular ionic materials, using empirical fitting procedures, is described. Potentials are obtained for carbonates, phosphates and perchlorates, and used to calculate crystal and lattice properties which are compared with available experimental data.

Keywords

interatomic potentialsionic materialscarbonatesphosphatesperchlorates
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 617 - 622
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

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