Abstract
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) |
|---|---|
| Pages (from-to) | 2653-2661 |
| Number of pages | 9 |
| Journal | Journal of the Chemical Society - Faraday Transactions |
| Volume | 94 |
| Issue number | 18 |
| DOIs | |
| State | Published - Jan 1 1998 |