Model based calculations of the lattice mode spectra of ice Ih and amorphous solid water

Publisher Website
Google Scholar
Abstract
We report calculations of the translational and librational mode regions of the Raman and infrared spectra of ice Ih and amorphous solid water. The models used for these materials are those proposed by Bergren and Rice [J. Chem. Phys. 77, 583 (1982)] and Madden et al. [J. Chem. Phys. 69, 3497 (1978)]. There is good agreement between the calculated and observed librational mode spectra. The disagreement between the calculated and observed translational mode Raman and infrared spectra, together with agreement between calculated and observed translational mode densities of states, supports the suggestion by Klug and Whalley [J. Glaciology 21, 551 (1978)] that electric field induced mixing of translational states is important in ice Ih.