DOI: 10.1063/1.4790861. Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide <i>Q</i>-range

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

10.1063/1.4790861

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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, gOO(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 gOO(r) functions obtained. From these measurements and error analysis, the position and height of the nearest neighbor maximum in gOO(r) were found to be 2.80(1) Å and 2.57(5) respectively. Numerical data for the coherent differential x-ray scattering cross-section IX(Q), the oxygen-oxygen structure factor SOO(Q), and the derived gOO(r) are provided as benchmarks for calibrating force-fields for water.

Bibliography

Skinner, L. B., Huang, C., Schlesinger, D., Pettersson, L. G. M., Nilsson, A., & Benmore, C. J. (2013). Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range. The Journal of Chemical Physics, 138(7).

Authors 6

Lawrie B. Skinner (first)
Congcong Huang (additional)
Daniel Schlesinger (additional)
Lars G. M. Pettersson (additional)
Anders Nilsson (additional)
Chris J. Benmore (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4790861 for the numerical datasets. (10.1063/1.4790861)
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Dates

Type	When
Created	12 years, 6 months ago (Feb. 20, 2013, 6:27 p.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 5:08 a.m.)
Indexed	3 days, 12 hours ago (Aug. 28, 2025, 8:38 a.m.)
Issued	12 years, 6 months ago (Feb. 20, 2013)
Published	12 years, 6 months ago (Feb. 20, 2013)
Published Online	12 years, 6 months ago (Feb. 20, 2013)
Published Print	12 years, 6 months ago (Feb. 21, 2013)

Funders 1

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards2
1. DE-FG02-09ER46650
2. DE-AC02-06CH11357

BibTeX

@article{Skinner_2013, title={Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range}, volume={138}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4790861}, DOI={10.1063/1.4790861}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Skinner, Lawrie B. and Huang, Congcong and Schlesinger, Daniel and Pettersson, Lars G. M. and Nilsson, Anders and Benmore, Chris J.}, year={2013}, month=feb }

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