Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction

• A survey is given of the thermal parameters of 150 water molecules in crystalline hydrates determined by neutron diffraction. The accuracy of the thermal parameters has been examined and rigid-bond tests revealed systematic errors for approximately 25% of the molecules. Considering only the most precise and accurate studies, good agreement is obtained between vibrational amplitudes derived from diffraction and spectroscopy. The influence of the immediate environment on the vibrations of the water molecule has also been investigated. A positive correlation is found between H...O hydrogen-bond distances and librational amplitudes. The coordination geometry around the O atom is shown to influence the vibrational amplitudes of the O atom.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

General or Review

Theoretical or Mathematical/ bond lengths

hydrogen bonds

molecular libration

molecular vibration in solids

neutron diffraction examination of materials/ H bonds

thermal parameters

water molecule

crystalline hydrates

neutron diffraction

rigid-bond tests

vibrational amplitudes

hydrogen-bond distances

librational amplitudes

coordination geometry/ A6150L Crystal binding A6320 Phonons and vibrations in crystal lattices

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