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

Physics and Chemistry of Minerals

Volumn 36, Issue 7, 2009, Pages 415-420

  Valenzano, Loredana ^a,b   Meyer, Alessio ^a,b   Demichelis, Raffaella ^a,b   Civalleri, Bartolomeo ^a,b   Dovesi, Roberto ^a,b  

^a UNIVERSITY OF TURIN   (Italy)

^b NIS Centre of Excellence   (Italy)

Author keywords

Ab initio; All electron gaussian basis sets; Garnets; Periodic calculations; Vibrational spectrum

Indexed keywords

AB INITIO; AB INITIO SIMULATIONS; ALL-ELECTRON GAUSSIAN BASIS SETS; B3LYP HAMILTONIAN; BASIS SETS; EXPERIMENTAL DATA; GAUSSIAN; GRAPHICAL ANIMATION; IR AND RAMAN SPECTRA; IR SPECTRUM; ISOTOPIC SUBSTITUTION; LONGITUDINAL OPTICAL; MEAN ABSOLUTE DIFFERENCES; OSCILLATOR STRENGTHS; PERIODIC CALCULATIONS; QUANTUM MECHANICAL; RAMAN ACTIVE MODES; TRANSVERSE OPTICAL; VIBRATIONAL MODES;

ALUMINUM; ANIMATION; MANGANESE; MANGANESE COMPOUNDS; MOLECULAR ORBITALS; RAMAN SPECTROSCOPY; SEMICONDUCTOR QUANTUM DOTS; SILICATE MINERALS; SILICON; VIBRATIONAL SPECTRA;

GARNETS;

COMPUTER SIMULATION; CRYSTAL STRUCTURE; GARNET; INFRARED SPECTROSCOPY; QUANTUM MECHANICS; RAMAN SPECTROSCOPY; SPESSARTINE;

EID: 67650227292     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-009-0287-1     Document Type: Article

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