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Molecular Mimicry of Structure and Electron Density Distributions in Minerals

  • G. V. Gibbs (a1) and M. B. Boisen (a2)

Abstract

Molecular orbital calculations on hydroxyacid molecules with first- and secondrow X-cations (X = Li through N and Na through S) yield bond lengths and angles that mimic those of chemically similar minerals. These bond lengths are used to find a formula giving bond length as a function of a bond-strength parameter that reproduces XO bond lengths in crystals with main-group X-cations from all six rows of the periodic table within 0.05Å on average. The molecular orbital calculations also provide insights into reaction energies, physical properties of crystals such as electron density distributions, and data not amenable to direct measurement. They also provide a basis from which computational models for mineral structures may be constructed.

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Molecular Mimicry of Structure and Electron Density Distributions in Minerals

  • G. V. Gibbs (a1) and M. B. Boisen (a2)

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