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

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 me...

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Bibliographic Details
Published in:Physical review letters 2011-09, Vol.107 (14), p.145501-145501, Article 145501
Main Authors: Zeidler, Anita, Salmon, Philip S, Fischer, Henry E, Neuefeind, Jörg C, Simonson, J Mike, Lemmel, Hartmut, Rauch, Helmut, Markland, Thomas E
Format: Article
Language:English
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.107.145501