INVESTIGATIONS OF THE STRUCTURE AND SPECTRA OF DIFFERENT PHASES OF ICE BY CRYSTAL-ORBITAL COMPUTATIONS
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Publisher:Ohio State University
Water forms more solid phases than any other known substance, and thanks to recent technological advances, experimental studies of the structure and spectra of ice at very low temperatures and very high pressures can nowadays be performed. Here we use a computational approach. We present ab initio periodic Hartree-Fock calculations for ice I, II, VIII and IX. Crystalline properties such as lattice energies, energy-minimum structures, electronic band spectra and phonon frequencies along with molecular properties such as molecular geometry, vibrations and quadrupole coupling constants have been calculated. For various proton-ordered forms of ice I and for ice VIII the equation of state and the influence of pressure on structure and vibrations have been studied.
Author Institution: The Ohio State University, Columbus, OH 43210 email: firstname.lastname@example.org; Uppsala University, Box 531, S-75121 Uppsala, Sweden; University of Torino, via Giuria 5, I-10125 Torino, Italy; University of Torino, via Giuria 5, I-10125 Torino, Italy; University of Torino, via Giuria 5, I-10125 Torino, Italy