Chemical binding in silicate minerals Part II. Computational methods and approximations for the binding energy of complex silicates

Details Chemical binding in silicate minerals Part II. Computational methods and approximations for the binding energy of complex silicates Chemical binding in silicate minerals Part II. Computational methods and approximations for the binding energy of complex silicates

Mar 1966

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1966gecoa..30..315s&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 30, Issue 3, pp.315-322

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Methods have been generated and evaluated for the calculation of the electrostatic binding or partial binding energy of silicate minerals. Computational techniques used for finding the Coulomb energy and its derivatives are the Ewald method for lattice sums and differential Fourier synthesis. Computations are carried out for all symmetrically independent atoms in the unit cell. Repulsion energies and their derivatives are calculated using simple exponential repulsion terms. Covalency in the bonds is taken into account by reducing charges on ions for the Coulomb energy terms. By using differentials of energy terms, equations are given for shifting atoms to minimum energy positions.

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