Deriving Empirical Potentials for Molecular Ionic Materials

R. A. Jackson1, P. A. Meenan2, G. D. Price3, K. J. Roberts4, G. B. Telfer4 and P. J. Wilde1
1 Department of Chemistry, Keele University, Keele, Staffs ST5 5BG, UK
2 Experimental Station, E I DuPont de Nemours & Co, Wilmington, DE 19880-0304, USA
3 Department of Geological Sciences, University College London, Gower St, London WC1E 6BT, UK
4 Department of Pure and Applied Chemistry, Strathclyde University, Glasgow G1 1XL, UK

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

Mineralogical Magazine; December 1995 v. 59; no. 397; p. 617-622; DOI: 10.1180/minmag.1995.059.397.05
© 1995, The Mineralogical Society
Mineralogical Society (www.minersoc.org)