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Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials

2011; American Physical Society; Volume: 107; Issue: 14 Linguagem: Inglês

10.1103/physrevlett.107.145501

1092-0145

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

Geological Studies and Exploration

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.