We calculated the proton kinetic energies Ke(H) of ice under high pressures up to 63 GPa by assuming the harmonic approximation. The input measured optical frequencies of vibration, libration, and translation of ice VII versus pressure as well as the H2O geometry and the distances ROH necessary for calculating Ke(H) (at 298 K) were taken from the literature. The resulting Ke(H) values were found to decrease gradually with increasing pressure, approaching the region where the H-atom is symmetrically hydrogen bonded between two oxygens in the OH-O system. Interestingly, the Ke(H) results were found to be consistent with those of other materials such as Rb 3H(PO4)2 and KH2PO4 having similar ROH and ROO distances in the OH-O system. Similar calculations were also carried out for D2O.
|Journal||Journal of Chemical Physics|
|State||Published - 28 Jul 2013|
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry