Coulomb Interactions and Optically-active Vibrations of Calcite-type Carbonates
- 1 June 1976
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 49 (6) , 1479-1485
- https://doi.org/10.1246/bcsj.49.1479
Abstract
Polarizable-ion model calculations are made for optically-active vibrations of five carbonates with calcite structures: calcite, magnesite, dolomite, rhodochrosite, and smithsonite. The fit to the experimental TO-LO splittings of the internal modes is found to be greatly improved by the introduction of ionic polarizabilities. It is also ascertained that the electronic polarizabilities of constituent atoms must be regarded as anisotropic in order to interpret the optical anisotropy. The resulting force constants for non-bonded oxygen-oxygen interactions can give the correct orders of magnitude for the Lennard-Jones potential constants.Keywords
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