The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

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The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) refl...

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Bibliographic Details
Main Authors:	Carteret, C., De La Pierre, Marco, Dossot, M., Pascale, F., Erba, A., Dovesi, R.
Format:	Journal Article
Published:	American Institute of Physics 2013
Online Access:	http://hdl.handle.net/20.500.11937/6114

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