Abstract
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-ion 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.
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