Motion of the H2O Molecule in Barium Bromate Monohydrate

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Abstract
The PMR doublet splitting was measured for barium bromate monohydrate in the range 195° to 373°K. Two orientations of the crystal were used so as to observe the effects of torsional and rocking motions of the H2O molecule. Torsional vibrations caused a decrease of about 0.47 G in splitting from low to high temperatures. The reduction was about 0.14 G for rocking motion. The root‐mean‐square amplitudes of the motion at 0°K were computed to be about 11° and 8° for the torsional and rocking motions, respectively. The torque constants were found to be about 16 and 30 kcal/mole·rad2 for torsion and rocking, respectively. The value of the proton—proton separation is 1.54 Å when results are corrected for motional effects.