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.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of the Chemical Society - Faraday Transactions|
|State||Published - Jan 1 1998|