The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study

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The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study

Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a “hybrid” functional and a Gaussian-type basis set) and measured both at 80 K and room temperature. Frequencies of the Raman modes are in very good agreement be...

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Bibliographic Details
Main Authors:	De La Pierre, Marco, Carteret, C., Maschio, L., Andre, E., Orlando, R., Dovesi, R.
Format:	Journal Article
Published:	American Institute of Physics 2014
Subjects:	quantum mechanical simulation Polarized Raman spectra single crystal polycrystalline powder ab initio Raman intensities calcium carbonate wavenumbers CRYSTAL code
Online Access:	http://hdl.handle.net/20.500.11937/26373

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