Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

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Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

The IR and Raman spectra of spessartine garnet Mn3Al2Si3O12, are simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The frequencies of the 25 Raman active modes (3 of A1g, 8 of Eg and 14 of F2g symmetry) and of the two se...

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Bibliographic Details
Main Authors:	Valenzano, L., Meyer, A., Demichelis, Raffaella, Civalleri, B., Dovesi, R.
Format:	Journal Article
Published:	Springer-Verlag GmbH 2009
Subjects:	Vibrational spectrum All-electron gaussian basis sets Ab initio Periodic calculations Garnets
Online Access:	http://hdl.handle.net/20.500.11937/16416

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