The structure of liquid CC14
The structure of liquid CC14
复制标题
液体CC14的结构
DOI：
10.1080/00268979709482635
复制
发表时间：
1997
期刊：
影响因子：
--
通讯作者：
R. Mcgreevy
中科院分区：
文献类型：
--
作者：
L. Pusztai;R. Mcgreevy
在环境温度下，使用NFL Studsvik的SLAD衍射仪测量了液态四氯化碳的结构因子q = 10 Å−1。用反向蒙特卡罗方法对结果进行了模拟，结果与以前的测量结果相当。对CCl配位（四倍）和最近邻距离的约束已被应用，以定义模型内的分子。对得到的粒子构型的分析与实验结构因子完全一致，没有证据表明邻近分子之间存在迄今为止广泛接受的紧密联锁。这种联锁将要求ClCl的平均协调性为6，而它似乎小于4。我们的模型表明，主要的分子间连接是角到角类型，而不是角到面类型。
The structure factor of liquid carbon tetrachloride has been measured up toQ= 10 Å−1at ambient temperature using the SLAD diffractometer at NFL Studsvik. The results, which are comparable with previous measurements, have been modelled by the reverse Monte Carlo method. Constraints on the CCl coordination (fourfold) and nearest neighbour distance have been applied in order to define the molecules within the model. An analysis of the particle configurations obtained, that are fully consistent with the experimental structure factor, shows no evidence for the close interlock between neighbouring molecules which has been widely accepted so far. This interlock would require the average ClCl coordination to be 6, whereas it appears to be less than 4. Our model suggests that the dominant intermolecular connection is of the corner-to-corner type, and not of the corner-to-face type.