Oxygen as a site specific probe of the structure of water and oxide materials.
Phys Rev Lett
; 107(14): 145501, 2011 Sep 30.
Article
em En
| MEDLINE
| ID: mdl-22107211
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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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article