TEMPERATURE-DEPENDENCE OF THE DEUTERIUM QUADRUPOLE COUPLING IN BA(CLO3)2D2O AND K2C2O4D2O

The temperature dependence of the deuterium quadrupole coupling tensors averaged over vibrations has been calculated for Ba(ClO3)2.D2O and K2C2O4.D2O. The calculations utilise librational tensors obtained from normal coordinate analyses of the vibrational motions of the water molecules in these hydrates. Satisfactory agreement with experimental results is obtained for K2C2O4.D2O, whereas the results for Ba(ClO3)2.D2O show substantial disagreement with experimental observations. This suggests that the constant volume assumption involved in the calculations may be too crude an approximation in the latter hydrate. © 1979.