A quantum mechanical study of structure in liquid H2O and D2O

Abstract

Path integral Monte Carlo methods are applied to the ST2 model of water to examine both the importance of quantum effects on the structure of liquid water and the differences in the structures of light and heavy water. Significant differences are apparent among the results for classical water, quantum H₂O, and quantum D₂O. For all quantities considered, the classical liquid is the most structured while quantum H₂O is the least structured. The implications of these results for neutron and x‐ray diffraction experiments are examined; of the three atom–atom partial structure factors, the oxygen–oxygen function is found to be the most sensitive to quantum effects and the structural differences between light and heavy water appear to be large enough to be measured by x‐ray diffraction experiments.