The proton momentum distribution in water and ice

Abstract

Deep Inelastic Neutron Scattering (Neutron Compton Scattering), is used to measure the momentum distribution of the protons in water from temperatures slightly below freezing to the supercritical phase. The momentum distribution is determined almost entirely by quantum localization effects, and hence is a sensitive probe of the local environment of the proton. The distribution shows dramatic changes as the hydrogen bond network becomes more disordered. Within a single particle interpretation, the proton moves from an essentially harmonic well in ice to a slightly anharmonic well in room temperature water, to a deeply anharmonic potential in the supercritical phase that is best described by a double well potential with a separation of the wells along the bond axis of about 0.3 Angstrom. Confining the supercritical water in the interstices of a C60 powder enhances this anharmonicity and enhances the localization of the protons. The changes in the distribution are consistent with gas phase formation at the hydrophobic boundaries and inconsistent with the formation of ice there.