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

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

Internet

http://hdl.handle.net/20.500.11937/10673

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