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

Anita Zeidler, Philip S. Salmon, Henry E. Fischer, Jörg C. Neuefeind, J. Mike Simonson, Thomas E. Markland

Research output: Contribution to journalArticle

41 Citations (Scopus)

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.
LanguageEnglish
Article number284126
Number of pages13
JournalJournal of Physics-Condensed Matter
Volume24
Issue number28
DOIs
StatusPublished - 27 Jun 2012

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Neutron diffraction
Isotopes
isotope effect
neutron diffraction
Molecular dynamics
molecular dynamics
light water
heavy water
Water
oxygen isotopes
Oxygen Isotopes
chemical bonds
water
Bond length
substitutes
Substitution reactions
Diffraction
diffraction
Oxygen
simulation

Cite this

Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics. / Zeidler, Anita; Salmon, Philip S.; Fischer, Henry E.; Neuefeind, Jörg C.; Simonson, J. Mike; Markland, Thomas E.

In: Journal of Physics-Condensed Matter, Vol. 24, No. 28, 284126, 27.06.2012.

Research output: Contribution to journalArticle

Zeidler, Anita ; Salmon, Philip S. ; Fischer, Henry E. ; Neuefeind, Jörg C. ; Simonson, J. Mike ; Markland, Thomas E. / Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics. In: Journal of Physics-Condensed Matter. 2012 ; Vol. 24, No. 28.
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