Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics
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.
|PDF (Author's accepted version) - Repository staff only until 27 June 2013 - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader |
Download (601kB) | Contact Author
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.
|Creators||Zeidler, A., Salmon, P. S., Fischer, H. E., Neuefeind, J. C., Simonson, J. M. and Markland, T. E.|
|Departments||Faculty of Science > Physics|
|Publisher Statement||18O_JPCM_20111126.pdf: © IOP Publishing|
Actions (login required)