  Corrections for nuclear quantum effects (NQE) have been calculated for
classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O)
and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD)
simulations have also been conducted for the same systems. NQEs have somewhat
smaller influence on the O-D and D-D partial radial distribution functions of
heavy water than on the O-H and H-H ones of light water. After correcting for
NQEs the O-H bondlengths in light and heavy water have become different: the
O-D ones are about 0.5 % shorter than the O-H ones. Following NQE corrections,
the total RDF of null water does show hydrogen related features at the position
of the intramolecular O-H peak. Based on a cross-check procedure involving the
NQE-corrected total and partial radial distribution functions, it can be stated
that concerning the structure of liquid water, the assumption that H and D are
equal is valid to a very good approximation for intermolecular correlations.
These findings are also supported by our path integral molecular dynamics
simulations.
