Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum

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Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum

The structure and the vibrational spectrum of akdalaite (5Al2O3·H2O, also known as tohdite) have been investigated at the periodic ab-initio quantum-mechanical level by using a high quality Gaussian type basis set and the hybrid B3LYP Hamiltonian with the CRYSTAL06 code. Three space groups proposed...

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Bibliographic Details
Main Authors:	Demichelis, Raffaella, Noel, Y., Zicovich-Wilson, C., Roetti, C., Valenzano, L., Dovesi, R.
Other Authors:	Unknown
Format:	Conference Paper
Published:	IOP 2008
Online Access:	http://hdl.handle.net/20.500.11937/35354

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