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On the correlation between deuteron quadrupole coupling constants,O-H and O-D stretching frequencies and hydrogen-bond distances in solid hydrates
Authors:Bo Berglund  Jan Lindgren  Jörgen Tegenfeldt
Affiliation:Institute of Chemistry, University of Uppsala. Box 531, S-751 21 UppsalaSweden
Abstract:Correlation curves are reported relating deuteron quadrupole coupling constants (e2qQ/h) to O-H and O-D stretching frequencies (vOH and vOD) for isotopically-dilute HDO molecules. Correlation curves are also given relating these quantities to hydrogen-bond distances.The best correlations are found to be between (e2qQ/h) and vOH andvOD whereas the correlations involving intermolecular geometries show considerably greater scatter.Complications caused by the effects of anharmonicity on the stretching vibrations and of vibrational averaging of the quadrupole coupling and geometrical parameters are discussed in light of the observed correlations. It is concluded that, although these effects are large, their magnitude is also strongly correlated with the stretching frequencies, quadrupole couplings and geometrical parameters.
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