title: Temperature dependence of isotopic quantum effects in water.
abstract: The technique of high energy x-ray diffraction has been used to measure the temperature variation of hydrogen versus deuterium isotopic quantum effects on the structure of water. The magnitude of the effect is found to be inversely proportional to the temperature, varying by a factor of 2.5 over the range 6 to 45 degrees C. In addition, the H216O versus H218O effect has been measured at 26 degrees C and the structural difference shown to be restricted to the nearest neighbor molecular interactions. The results are compared to recent simulations and previously measured isochoric temperature differentials; additionally, implications for H/D substitution experiments are considered.
authors.affiliation: Intense Pulsed Neutron Source, Argonne National Laboratory, Argonne, Illinois 60439, USA.
authors.forename: R T
authors.initials: RT
authors.lastname: Hart
authors.forename: C J
authors.initials: CJ
authors.lastname: Benmore
authors.forename: J
authors.initials: J
authors.lastname: Neuefeind
authors.forename: S
authors.initials: S
authors.lastname: Kohara
authors.forename: B
authors.initials: B
authors.lastname: Tomberli
authors.forename: P A
authors.initials: PA
authors.lastname: Egelstaff
mesh_terms: D003198:Computer Simulation; D003903:Deuterium / Q000032:analysis / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D010103:Oxygen Isotopes / Q000737:chemistry*; D011789:Quantum Theory; D013696:Temperature; D014867:Water / Q000032:analysis / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D010103:Oxygen Isotopes; D014867:Water; D003903:Deuterium