The molecular-orbital picture of bonding in the calcium carbonate monomer is reviewed. Energies and geometries predicted by empirical potentials are compared to results of molecular-orbital calculations. An empirical potential is presented that allows charge redistribution and bonding changes within the carbonate ion in response to the position of calcium.
D. J. Thackeray and P. D. Siders, J. Chem. Soc., Faraday Trans., 1998, 94, 2653 DOI: 10.1039/A804260H
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