Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

摘要: The structures of heavy and light water at 300 K were investigated by using a joint approach in which the method neutron diffraction with oxygen isotope substitution was complemented path integral molecular dynamics simulations. results, give intra-molecular O–D O–H bond distances 0.985(5) 0.990(5) Å, found to be best agreement those obtained flexible anharmonic TTM3-F model. Both techniques show difference  ≃ 0.5% between lengths, results support competing quantum effects model for its structural dynamical properties are governed an offset inter-molecular contributions. Further consideration O–O correlations is needed order improve experiment.