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- Eriksson, Anders, et al.
(författare)
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Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction
- 1983
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Ingår i: Acta Crystallographica Section B. - 0108-7681 .- 1600-5740. ; B39, s. 703-711
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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