Browsing ELibrary by Subject "Vibration frequencies"

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HYDROGEN BONDING AND VIBRATIONAL PROPERTIES OF HYDROXY GROUPS IN THE CRYSTAL LATTICE OF DIOCTAHEDRAL CLAY MINERALS BY MEANS OF FIRST PRINCIPLES CALCULATIONS

Botella V.; Timon V.; Escamilla-Roa E.; Hernández-Languna A.; Sainz-Díaz C.I. (2004)

The hydroxy groups of the crystal lattice of dioctahedral 2:1 phyllosilicates were investigated by means of quantum-mechanical calculation. The standard Kohn-Sham self-consistent density functional theory (DFT) method was ...

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