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Rappe-Goddard method

A model related to EEM has been proposed by Rappe and Goddard and is called the charge equilibration method (QEq). The main difference between EEM and QEq lies in the treatment of the electrostatic interactions. In EEM these interactions are calculated using the point charge approximation assuming a 1/r dependence for the interaction energy, whereas in QEq the interactions are calculated between ns Slater orbitals (n = 1, 2,. . . ) ... [Pg.155]

Purton J, Jones R, Catlow CRA, Leslie M (1993) Ab initio potentials for the calculation of the dyrrarrrical and elastic properties of a-quartz. Phys Chem Mineral 19 392-400 Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM (1992) UFF. A full periodic table force field for molecular mecharrics and molecular dynamics simulations. J Am Chem Soc 114 10024-10035 Rossman GR (1988) Vibratiorral spectroscopy of hydrous components. In Hawthorne FC (ed) Spectroscopic Methods in Mineralogy and Geology, Rev Mineral 18. Mineral Soc Am, Washington DC, p 193-206... [Pg.482]

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