Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 7, 074506Article in journal (Refereed) Published
Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each of these measurements represents a significant development of the x-ray diffraction technique applied to the study of liquid water. Sources of uncertainty from statistical noise, Q-range, Compton scattering, and self-scattering are discussed. The oxygen-hydrogen contribution to the measured x-ray scattering pattern was subtracted using literature data to yield an experimental determination, with error bars, of the oxygen-oxygen pair-distribution function, g(OO)(r), which essentially describes the distribution of molecular centers. The extended Q-range and low statistical noise of these measurements has significantly reduced truncation effects and related errors in the g(OO)(r) functions obtained. From these measurements and error analysis, the position and height of the nearest neighbor maximum in g(OO)(r) were found to be 2.80(1) angstrom and 2.57(5) respectively. Numerical data for the coherent differential x-ray scattering cross-section I-X(Q), the oxygen-oxygen structure factor S-OO(Q), and the derived g(OO)(r) are provided as benchmarks for calibrating force-fields for water.
Place, publisher, year, edition, pages
2013. Vol. 138, no 7, 074506
Research subject Theoretical Physics
IdentifiersURN: urn:nbn:se:su:diva-88695DOI: 10.1063/1.4790861ISI: 000315263500038OAI: oai:DiVA.org:su-88695DiVA: diva2:612899
FunderSwedish Research Council