Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
作者： Lawrie B. Skinner , Congcong Huang , Daniel Schlesinger , Lars G. M. Pettersson , Anders Nilsson
DOI: 10.1063/1.4790861
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摘要: Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each these represents a significant development the technique applied to study water. Sources uncertainty from statistical noise, Q-range, Compton scattering, and self-scattering discussed. The oxygen-hydrogen contribution measured scattering pattern was subtracted using literature data yield an experimental determination, with error bars, oxygen-oxygen pair-distribution function, g(OO)(r), which essentially describes distribution molecular centers. extended Q-range low noise has significantly reduced truncation effects related errors in g(OO)(r) functions obtained. From analysis, position height nearest neighbor maximum were found be 2.80(1) angstrom 2.57(5) respectively. Numerical for coherent differential cross-section I-X(Q), structure factor S-OO(Q), derived provided as benchmarks calibrating force-fields
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