The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code

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The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code

The vibrational spectrum of R-AlOOH diaspore has been calculated at the B3LYP level of theory with a double-ú quality Gaussian-type basis set by using the periodic ab initio CRYSTAL code. Harmonic frequencies at the ¡ point and the corresponding 48 normal modes are analyzed and classified in terms...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Noel, Y., Civalleri, B., Roetti, C., Ferrero, M., Dovesi, R.
Format:	Journal Article
Published:	American Chemical Society 2007
Online Access:	http://hdl.handle.net/20.500.11937/23586

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