The pressure dependence of the structural parameters of deuterated ice
VIII has been studied by time-of-flight neutron powder diffraction up
to 10 GPa. Variations of the a and c parameters of tetragonal ice VII
I, as well as those of the internal atomic coordinates of oxygen and d
euterium are reported and discussed. Isothermal equations of state for
ice VIII between 0 and 300 K are established. A periodic Hartree-Fock
calculation performed at the all-electron level is shown to reproduce
the equation of state at 0 K and the pressure dependence of the struc
tural parameters, including the unexpectedly small variation of the O-
D bond length up to 10 GPa. It also exactly accounts for the decrease
under pressure of the A1g vibron frequency in ice VIII, which is shown
not to be caused by an increase of the covalently bonded O-D distance
.