Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Article

Abstract: IR spectra of pyrope Mg3Al2Si3O 12, grossular Ca3Al2Si3O 12 and andradite Ca3Fe2Si3O 12 garnets were

Palabras claves:

Ab initio, Dynamical matrix, Gaussian basis sets, Periodic calculations, Vibrational spectrum

Autores:

Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Valenzano L., Zicovich-Wilson C.M.

Fuentes:

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scopus