gsminmag Mineralogical Magazine Mineralogical Magazine 0026-461X Mineralogical Society 10.1180/minmag.1995.059.397.05 Deriving Empirical Potentials for Molecular Ionic Materials Jackson R. A. 1 Meenan P. A. 2 Price G. D. 3 Roberts K. J. 4 Telfer G. B. 4 Wilde P. J. 1 Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK Experimental Station, E I DuPont de Nemours & Co, Wilmington, DE 19880-0304, USA Department of Geological Sciences, University College London, Gower St, London WC1E 6BT, UK Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK 12 1995 59 397 617 622 15 3 1995 Copyright © 1995, The Mineralogical Society 1995 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 potentials ionic materials carbonates phosphates perchlorates