Periodic Hartree-Fock Studies of ice VIII


The influence of pressure on the crystal structure, lattice energy, Raman spectrum, quadrupole coupling constants and charge distribution in ice VIII was investigated by ab initio periodic Hartree-Fock calculations, see L. Ojamäe et al., J. Chem. Phys. 100, 2128 (1994). For an animation of the structural changes when pressure is applied, click here (126 kb).