Oxygen as a site specific probe of the structure of water and oxide materials

Anita Zeidler, Philip S. Salmon, Henry E. Fischer, Jörg C. Neuefeind, J. Mike Simonson, Hartmut Lemmel, Helmut Rauch, Thomas E. Markland

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52 Citations (SciVal)


The method of oxygen isotope substitution in neutron diffraction is introduced as a site specific structural probe. It is employed to measure the structure of light versus heavy water, thus circumventing the assumption of isomorphism between H and D as used in more traditional neutron diffraction methods. The intramolecular and intermolecular O-H and O-D pair correlations are in excellent agreement with path integral molecular dynamics simulations, both techniques showing a difference of ≃0.5% between the O-H and O-D intramolecular bond distances. The results support the validity of a competing quantum effects model for water in which its structural and dynamical properties are governed by an offset between intramolecular and intermolecular quantum contributions
Original languageEnglish
Article number145501
Number of pages5
JournalPhysical Review Letters
Issue number14
Early online date29 Sept 2011
Publication statusPublished - 30 Sept 2011


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