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

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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.

Keywords: Analytical methods; Computer applications; Crystals; Force constants; Raman spectroscopy; Rigid-ion model

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702884428626

Affiliations: Department of Chemistry, University of California, Davis, California 95616

Publication date: January 1, 1988

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