期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4790861
关键词
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资金
- (U.S.) Department of Energy (DOE) [DE-FG02-09ER46650]
- Office of Basic Energy Sciences (BES) through the SSRL
- Department of Energy through the SLAC Laboratory Directed Research and Development Program
- Swedish Research Council
- DOE [DE-AC02-06CH11357]
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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790861]
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