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

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