Molecular Hartree-Fock model of calcium carbonate

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21 Scopus citations

Abstract

Calculated properties of calcium carbonate monomers and dimers are presented. Properties of the dimer are compared to properties of calcite and of the cleavage surface of calcite. Protonation and hydration of calcium carbonate are discussed. The calcium carbonate dimer is a model for some features of the calcite surface.

Original languageEnglish (US)
Pages (from-to)173-184
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume419
Issue number1-3
DOIs
StatePublished - Dec 8 1997

Bibliographical note

Funding Information:
We are grateful for financial support from the Petroleum Research Fund of the American Chemical Society and for a copy of GAMESS provided by the Quantum Chemistry Group of Iowa State University. We also appreciate helpful suggestions from an anonymous reviewer.

Keywords

  • Calcite
  • Calcium carbonate
  • Carbonate

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