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Quantum mechanical potential surfaces and calculations on minerals and molecular clusters

I. STO-3G and 6-31G* results

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Abstract

Recently, ab-initio quantum mechanical potential surfaces calculated for silicate hydroxyacid molecules were used to extract covalent potentials for use in mineral physics calculations (Lasaga and Gibbs 1987). The calculations showed that these potentials are capable of generating the structure and physical properties of silicate minerals. In this paper we explore in more detail the suitability of various covalent potentials in mimicking the topography of the ab-initio potential surfaces. We also extend the use of such quantum-derived potentials in generating the structures of hydroxyacid dimers, trimers, and pentamers of silicate tetrahedra and in studying the structure and the dynamical properties of minerals and glasses.

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Authors and Affiliations

  1. Department of Geology and Geophysics, Yale University, 06511, New Haven, CT, USA

    Antonio C. Lasaga

  2. Department of Geological Sciences, Virginia Polytechnic Institute and State University, 24061, Blacksburg, VA, USA

    G. V. Gibbs

Authors
  1. Antonio C. Lasaga
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  2. G. V. Gibbs
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Lasaga, A.C., Gibbs, G.V. Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. Phys Chem Minerals 16, 29–41 (1988). https://doi.org/10.1007/BF00201327

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