Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, PO Box 49, Hungary.
J Phys Condens Matter. 2010 Oct 13;22(40):404211. doi: 10.1088/0953-8984/22/40/404211. Epub 2010 Sep 22.
New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl(3), and bromoform, CHBr(3). Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations.
报告了对液态氯仿（CHCl3）和溴仿（CHBr3）的新中子和 X 射线衍射测量结果。通过结构建模的反向蒙特卡罗方法对实验全散射结构因子进行了解释。直接从粒子坐标计算了部分径向分布函数、分子内键角分布和描述距离相关取向相关的函数。结果表明，这些微观结构的大多数特征可以用为硬球参考系统计算的函数很好地近似。从结构的角度来看，这两种液体具有相似的特征。在取向相关性方面也存在一些独特的特征：在氯仿中，最近邻分子倾向于面对面排列，而在溴仿中，优势构型为边缘到面对面，角到面对面类型的相关也很显著。
