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.
Bibliographical noteFunding 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.
- Calcium carbonate