The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

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The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

Infrared spectroscopy is a powerful technique for the characterization of minerals, permitting insights into their structural and thermodynamic properties. The intrinsic complexity of mineral solid solutions makes the interpretation of their spectroscopic data a challenging task. In this work, the I...

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Bibliographic Details
Main Authors:	De La Pierre, Marco, Noël, Y., Mustapha, S., Meyer, A., D'Arco, P., Dovesi, R.
Format:	Journal Article
Published:	Mineralogical Society of America 2013
Subjects:	all electron gaussian basis sets grossular B3LYP andradite solid solutions ab initio calculations garnets IR intensities IR frequencies CRYSTAL code
Online Access:	http://hdl.handle.net/20.500.11937/10673

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