The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

The IR vibrational properties and the corresponding reflectance spectra of the six most common members of the garnet family (pyrope Mg3Al2Si3O12, almandine Fe3Al2Si3O12, spessartine Mn3Al2Si3O12, grossular Ca3Al2Si3O12, uvarovite Ca3Cr2Si3O12, and andradite Ca3Fe2Si3O12) were simulated at the ab ini...

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Bibliographic Details
Main Authors: Dovesi, R., De La Pierre, Marco, Ferrari, A., Pascale, F., Maschio, L., Zicovich-Wilson, C.
Format: Journal Article
Published: Mineralogical Society of America 2011
Subjects:
reflectance spectrum
B3LYP functional
all-electron gaussian basis sets
Garnet
IR intensities
IR frequencies
CRYSTAL code
ab initio calculations
Online Access:http://hdl.handle.net/20.500.11937/16869

Internet

http://hdl.handle.net/20.500.11937/16869

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