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Anharmonic and Coordination Effects on Water in Magnesium Perchlorate Hexahydrate

Volume 36, Number 2 (April 1982) Page 185-186

Patel, M.B.; Bist, H.D.

The infrared (IR) spectra of magnesium perchlorate hexahydrate (MPHH) have been reported in the region of internal modes of perchlorate and water. The internal modes reported by Ross are in agreement with our results; however, Miller and Wilkixs results differ to some extent. To the best of our knowledge, the data regarding the bandwidths and intensities in the internal region of water (essential clues to ascertain the coordination effects in the lattices) are available neither for the hydrated nor for the deuterated analogue of MPHH. In the present study, these data are discussed in the light of hydrogen bonding and M—Ow coordination. A simple model is used to estimate the intensity ratio of the v1 and v3 bands of bound water. The mechanical and electrical anharmonities of v2 mode of H2O, HOD, and D2O are also calculated and discussed.