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Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics


Reference:

Zeidler, A., Salmon, P. S., Fischer, H. E., Neuefeind, J. C., Simonson, J. M. and Markland, T. E., 2012. Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics. Journal of Physics-Condensed Matter, 24 (28), 284126.

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    Official URL:

    http://dx.doi.org/10.1088/0953-8984/24/28/284126

    Abstract

    The structures of heavy and light water at 300 K were investigated by using a joint approach in which the method of neutron diffraction with oxygen isotope substitution was complemented by path integral molecular dynamics simulations. The diffraction results, which give intra-molecular O–D and O–H bond distances of 0.985(5) and 0.990(5) A , were found to be in best agreement with those obtained by using the flexible anharmonic TTM3-F water model. Both techniques show a difference of ~0.5% between the O–D and O–H intra-molecular bond lengths, and the results support a competing quantum effects model for water in which its structural and dynamical properties are governed by an offset between intra-molecular and inter-molecular quantum contributions. Further consideration of the O–O correlations is needed in order to improve agreement with experiment.

    Details

    Item Type Articles
    CreatorsZeidler, A., Salmon, P. S., Fischer, H. E., Neuefeind, J. C., Simonson, J. M. and Markland, T. E.
    DOI10.1088/0953-8984/24/28/284126
    DepartmentsFaculty of Science > Physics
    Publisher Statement18O_JPCM_20111126.pdf: © IOP Publishing
    RefereedYes
    StatusPublished
    ID Code30511

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