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Ab initio quantum‐mechanical simulation of the Raman spectrum of grossular
Author(s) -
Dovesi R.,
Valenzano L.,
Pascale F.,
ZicovichWilson C. M.,
Orlando R.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2144
Subject(s) - grossular , raman spectroscopy , hamiltonian (control theory) , ab initio , chemistry , ab initio quantum chemistry methods , basis set , gaussian , computational chemistry , thiophosphate , molecular physics , crystallography , physics , quantum mechanics , materials science , density functional theory , molecule , mathematics , organic chemistry , mathematical optimization , quartz , composite material
The Raman spectrum of the grossular garnet Ca 3 Al 2 Si 3 O 12 has been simulated with the periodic ab initio CRYSTAL code by adopting an all‐electron Gaussian‐type basis set and the B3LYP Hamiltonian. The wavenumbers of the 25 Raman active modes (3 of A 1 g , 8 of E g and 14 of F 2 g symmetry) are in excellent agreement with two sets of accurate experimental data. Isotopic substitution is used to measure the participation of Ca and Si (Al is constrained in a centro‐symmetric position) to the various modes. Copyright © 2008 John Wiley & Sons, Ltd.