ANHARMONICITY OF WATER BANDS IN SOLID HYDRATES OVERTONE SPECTROSCOPY OF BA(CLO3)2.(H, D)2O AND SR(BRO3)2.(H,D)2O

The near-infrared spectra of Ba(ClO3)2 . (H, D)2O, Sr(BrO3)2 . (H, D)2O (and BaBr2 . 2H2O) are recorded and assigned with respect to the overtone and combination bands of the water molecules. From the band energies observed the anharmonicity matrix due to the six modes (nu-(s):A(g), A(u):nu-(as):B(g), B(u);delta:A(g),A(u) of the unit cell group C2h are determined. The anharmonicities obtained are compared with those calculated by the procedures proposed by SCEATS and RICE (1979) and BERGLUND et al. (1978). The anharmonicities evaluated by the procedures cited above (and the isotopic ratios) of water bands of various solid hydrates are discussed with respect to both the hydrogen bonds present and other intermolecular bonding features.