Ab initio quantum-mechanical simulation of the Raman spectrum of grossular

Journal of Raman Spectroscopy

Volumn 40, Issue 4, 2009, Pages 416-418

  Dovesi, R ^a   Valenzano, L ^a   Pascale, F ^b   Zicovich Wilson, C M ^c   Orlando, R ^d  

^a UNIVERSITY OF TURIN   (Italy)

^b Universidad Autónoma del Estado de Morelos ^*  (France)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

^d UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

Ab initio; Garnets; Grossular; Periodic calculations; Raman spectrum

Indexed keywords

ALUMINUM COMPOUNDS; CALCIUM COMPOUNDS; GARNETS; QUANTUM THEORY;

AB INITIO; B3LYP HAMILTONIAN; GAUSSIAN-TYPE BASIS SETS; GROSSULAR; ISOTOPIC SUBSTITUTION; PERIODIC CALCULATIONS; QUANTUM-MECHANICAL SIMULATION; RAMAN ACTIVE MODES; SYMMETRICS; WAVE NUMBERS;

RAMAN SCATTERING;

EID: 65249153485     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2144     Document Type: Article

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