Molecular-orbital and empirical-potential descriptions of CaCO3

Dennis J. Thackeray; Paul D. Siders

doi:10.1039/a804260h

Molecular-orbital and empirical-potential descriptions of CaCO₃

Dennis J. Thackeray, Paul D. Siders

Chemistry & Biochemistry

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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 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	https://doi.org/10.1039/a804260h
State	Published - 1998

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Molecular-orbital and empirical-potential descriptions of CaCO₃

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