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


Reference:

Zeidler, A., Salmon, P. S., Fischer, H. E., Neuefeind, J. C., Simonson, J. M., Lemmel, H., Rauch, H. and Markland, T. E., 2011. Oxygen as a site specific probe of the structure of water and oxide materials. Physical Review Letters, 107 (14), 145501.

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Official URL:

http://dx.doi.org/10.1103/PhysRevLett.107.145501

Abstract

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

Details

Item Type Articles
CreatorsZeidler, A., Salmon, P. S., Fischer, H. E., Neuefeind, J. C., Simonson, J. M., Lemmel, H., Rauch, H. and Markland, T. E.
DOI10.1103/PhysRevLett.107.145501
DepartmentsFaculty of Science > Physics
RefereedYes
StatusPublished
ID Code26633

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