Mostrando 3 resultados de: 3
Subtipo de publicación
Article(3)
Publisher
Journal of Computational Chemistry(1)
Journal of Physical Chemistry B(1)
Zeitschrift fur Physikalische Chemie(1)
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite
ArticleAbstract: IR spectra of pyrope Mg3Al2Si3O 12, grossular Ca3Al2Si3O 12 and andradite Ca3Fe2Si3O 12 garnets werePalabras claves:Ab initio, Dynamical matrix, Gaussian basis sets, Periodic calculations, Vibrational spectrumAutores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Valenzano L., Zicovich-Wilson C.M.Fuentes:googlescopusAb initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO<inf>3</inf> calcite
ArticleAbstract: The static and high frequency dielectric tensors, Born effective charges, vibrational spectrum at thPalabras claves:Ab Initio Simulation, Calcite, IR Intensities, VibrationsAutores:Doll K., Dovesi R., Fernando Javier Torres, Pascale F., Valenzano L., Zicovich-Wilson C.M.Fuentes:googlescopusVibrational spectrum of katoite Ca<inf>3</inf>Al<inf>2</inf>[(OH) <inf>4</inf>]<inf>3</inf>: A periodic ab initio study
ArticleAbstract: The vibrational spectrum of the Si-free katoite hydrogarnet (116 atoms in the unit cell) has been caPalabras claves:Autores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Ugliengo P., Zicovich-Wilson C.M.Fuentes:googlescopus