A high-quality x-ray scattering experiment on liquid water at ambient conditions
A high-quality x-ray scattering experiment on liquid water at ambient conditions
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DOI：
10.1063/1.1319614
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发表时间：
2000-11-22
影响因子：
4.4
通讯作者：
Head-Gordon, T
中科院分区：
文献类型：
--
作者：
Hura, G;Sorenson, JM;Head-Gordon, T
我们报告了一个新的，高质量的x射线散射实验在纯净的环境水使用同步加速器束流线在劳伦斯伯克利国家实验室的先进光源。有几个因素有助于提高我们的强度曲线的质量，包括使用高度单色光源，具有良好特征的偏振校正，包括电子相关的康普顿散射校正，以及使用现代电荷耦合器件（CCD）探测器更精确的强度。我们提供了用于纠正系统误差的数据处理的综合描述，并提供了剩余随机误差的估计。由此得出的数据误差估计比过去x射线实验中收集的数据集之间的差异要小。我们发现，旧的x射线曲线支持具有较小首峰的g(OO)(r)族（类似于2.2），而当前的数据更适合具有2.8首峰高度的g(OO)(r)族，并且所有峰位置都系统地向较小的r偏移。(C) 2000美国物理研究所。[s0021 - 9606(00) 50744 - 2]。
We report a new, high-quality x-ray scattering experiment on pure ambient water using a synchrotron beam line at the Advanced Light Source at Lawrence Berkeley National Laboratory. Several factors contribute to the improved quality of our intensity curves including use of a highly monochromatic source, a well-characterized polarization correction, a Compton scattering correction that includes electron correlation, and more accurate intensities using a modern charge coupled device (CCD) detector. We provide a comprehensive description of the data processing that we have used for correcting systematic errors, and we provide an estimate of our remaining random errors. The resulting error estimates of our data are smaller then the discrepancies between data sets collected in past x-ray experiments. We find that the older x-ray curves support a family of g(OO)(r)'s that exhibit a smaller first peak (similar to2.2), while the current data is better fit with a family of g(OO)(r)'s with a first peak height of 2.8, and systematic shifts in all peak positions to smaller r. (C) 2000 American Institute of Physics. [S0021-9606(00)50744-2].