Department of Applied Physics, Stanford University, Stanford, California 94305, USA.
J Chem Phys. 2009 Dec 21;131(23):234702. doi: 10.1063/1.3273874.
The radial distribution function (RDF) of liquid water has been determined by x-ray scattering. Using a free-standing water jet and a diffracted beam analyzer to separate the Compton from the elastic scattering experimentally, several significant sources of error have been eliminated in the experiment. These have enabled the collection of quality data out to 19.7 A(-1). Data were collected both at 278 K and at 296 K. Our RDF presents fine structure, particularly, a distinct peak at 3.4 A and a peak split at 4.5 A. These features cannot be interpreted by a simple tetrahedral configuration suggested by continuum models. The uncertainties due to the truncation effects and the choice of scattering factors are found to have little influence on the RDF at intermolecular distances.
利用 X 射线散射法测定了液态水的径向分布函数(RDF)。通过使用自由喷射水射流和衍射束分析仪实验性地分离康普顿散射和弹性散射,实验中消除了几个重要的误差源。这使得在 19.7A(-1) 处收集到了高质量的数据。在 278K 和 296K 下都收集了数据。我们的 RDF 呈现出精细结构,特别是在 3.4A 处有一个明显的峰和在 4.5A 处的峰分裂。这些特征不能用连续体模型所建议的简单四面体构型来解释。在分子间距离处,截断效应和散射因子的选择引起的不确定性对 RDF 的影响很小。