  The kinetic energy of H and O nuclei has been studied by path integral
molecular dynamics simulations of ice Ih and water at ambient pressure. The
simulations were performed by using the q-TIP4P/F model, a point charge
empirical potential that includes molecular flexibility and anharmonicity in
the OH stretch of the water molecule. Ice Ih was studied in a temperature range
between 210-290 K, and water between 230-320 K. Simulations of an isolated
water molecule were performed in the range 210-320 K to estimate the
contribution of the intramolecular vibrational modes to the kinetic energy. Our
results for the proton kinetic energy, K_H, in water and ice Ih show both
agreement and discrepancies with different published data based on deep
inelastic neutron scattering experiments. Agreement is found for water at the
experimental melting point and in the range 290-300 K. Discrepancies arise
because data derived from the scattering experiments predict in water two
maxima of K_H around 270 K and 277 K, and that K_H is lower in ice than in
water at 269 K. As a check of the validity of the employed water potential, we
show that our simulations are consistent with other experimental thermodynamic
properties related to K_H, as the temperature dependence of the liquid density,
the heat capacity of water and ice at constant pressure, and the isotopic shift
in the melting temperature of ice upon isotopic substitution of either H or O
atoms. Moreover, the temperature dependence of K_H predicted by the q-TIP4P/F
model for ice Ih is found to be in good agreement to results of path integral
simulations using ab initio density functional theory.
