DERIVING EMPIRICAL POTENTIALS FOR MOLECULAR IONIC MATERIALS

Authors
JACKSON RA MEENAN PA PRICE GD ROBERTS KJ TELFER GB WILDE PJ
Citation
Ra. Jackson et al., DERIVING EMPIRICAL POTENTIALS FOR MOLECULAR IONIC MATERIALS, Mineralogical Magazine, 59(397), 1995, pp. 617-622
Citations number
13
Categorie Soggetti
Mineralogy
Journal title
Mineralogical Magazine → ACNP
ISSN journal
0026461X
Volume
59
Issue
397
Year of publication
1995
Pages
617 - 622
Database
ISI
SICI code
0026-461X(1995)59:397<617:DEPFMI>2.0.ZU;2-V
Abstract
The procedure for deriving interatomic potentials for molecular ionic materials, using empirical fitting procedures, is described. Potential s are obtained for carbonates, phosphates and perchlorates, and used t o calculate crystal and lattice properties which are compared with ava ilable experimental data.