Abstract

Single-crystal Raman spectra at 77 K in the 80-3500 cm<sup>−1</sup> range are reported for CaCl<sub>2</sub>·6H<sub>2</sub>O(D<sub>2</sub>O) and SrCl<sub>2</sub>·6H<sub>2</sub>O(D<sub>2</sub>O). 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.

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