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Vibrational Spectroscopy

Volumn 56, Issue 2, 2011, Pages 265-272

Improved DFT calculation of Raman spectra of silicates

(2) Többens, Daniel M a Kahlenberg, Volker a

a UNIVERSITY OF INNSBRUCK (Austria)

Author keywords

DFT calculation; Hybrid functional; Silicates; Vibrational frequency calculation

Indexed keywords

DFT CALCULATION; FORSTERITES; GAUSSIAN BASIS SETS; HARTREE-FOCK; HIGH QUALITY; HYBRID FUNCTIONAL; HYBRID FUNCTIONALS; PHYLLOSILICATE; RAMAN SHIFT; RAMAN SPECTRA; SILICATE STRUCTURES; STANDARD UNCERTAINTY; VIBRATIONAL FREQUENCIES; VIBRATIONAL FREQUENCY CALCULATION;

OLIVINE; QUARTZ; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SILICON;

SILICATES;

EID: 79955879331 PISSN: 09242031 EISSN: None Source Type: Journal
DOI: 10.1016/j.vibspec.2011.04.002 Document Type: Article

Times cited : (31)

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