CORRECTIONS TO THE O-H BOND LENGTHS AND H-O-H ANGLES OF THE WATER-MOLECULES IN CRYSTALLINE HYDRATES APPLICATION TO BA(CLO3)2.H2O AND K2C2O4H2O

Corrections for systematic errors in the OH bond lengths and HOH angles obtained by diffraction methods have been made for the water molecules in Ba(ClO3)2.H2O and K2C2O4.H2O. The corrections are made for rigid-body librational motion and anharmonic OH stretching motion of the water molecules from spectroscopically-determined data. The corrections to the OH distances are 0.034 and 0.009 Å and to the HOH angles -2.2 and -1.1° for the water molecules in Ba(ClO3)2.H2O and K2C2O4.H2O, respectively. For the water molecule in K2C2O4.H2O, the equilibrium OH distance is found to be elongated 0.015(3) Å from the gas phase value. © 1979.