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Rigid-Ion-Model Treatment of the Vibrational Spectra of Calcium and Strontium Chloride Hexahydrate Crystals

Volume 42, Number 1 (Jan. 1988) Page 60-64

Winnett, W. Kevin; Nash, Charles P.

Single-crystal Raman spectra at 77 K in the 80-3500 cm−1 range are reported for CaCl2·6H2O(D2O) and SrCl2·6H2O(D2O). Excellent fits to the experimental spectra were obtained with the use of a thirteen-parameter force field based on the rigid-on model supplemented with stretching and bending force constants for the water molecules and selected short-range force constants in the Bravais cell. The libration frequencies of both the bridging (four-coordinate) and the terminal (three-coordinate) water molecules were found to depend almost exclusively on their partial charges.