Molecular-orbital and empirical-potential descriptions of CaCO3

Dennis J. Thackeray, Paul D. Siders

Research output: Contribution to journalArticle

7 Scopus citations

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 languageEnglish (US)
Pages (from-to)2653-2661
Number of pages9
JournalJournal of the Chemical Society - Faraday Transactions
Volume94
Issue number18
DOIs
StatePublished - Jan 1 1998

Fingerprint Dive into the research topics of 'Molecular-orbital and empirical-potential descriptions of CaCO<sub>3</sub>'. Together they form a unique fingerprint.

  • Cite this