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Quantitative characterization of orientational order in liquid carbon tetrachloride

机译：液态四氯化碳中取向顺序的定量表征

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A simple geometrical construct is proposed for a clear-cut classification of the relative orientation between two tetrahedral molecules in terms of six orientational classes. When applied to sort out configurations from condensed phase simulations, it leads to a quantitative characterization of orientational order: A definite percentage for each class is obtained as a function of the distance between molecular centers. The basic picture that emerges, for liquid carbon tetrachloride, is that the dominant configuration for each distance is such that the number of chlorines in between both carbons diminishes with increasing separation, with a configuration here termed edge-to-face being the dominant one at contact. Regarding the range of orientational order, remnants are still noticeable at approximate to 20 A, i.e., up to the fourth solvation shell. Beyond this distance the distributions are hardly distinguishable from the analytical predictions for random orientation. The analysis of the small fluctuations at such long distances shows that there are no significant differences betweeen the ranges of positional and orientational order. (c) 2007 American Institute of Physics.
机译：提出了一种简单的几何构造，用于根据六个方向类别对两个四面体分子之间的相对方向进行清晰分类。当将其用于凝结相模拟中的构型分类时，会导致对取向顺序进行定量表征：根据分子中心之间的距离，可以确定每种类别的确定百分比。对于液态四氯化碳，出现的基本情况是，每个距离的主要构型是，随着分离度的增加，两个碳之间的氯原子数减少，此处称为边对面的构型是联系。关于取向顺序的范围，在约20A，即直至第四个溶剂化壳时，仍可看到残余物。超过此距离，分布很难与随机取向的分析预测区分开。对这么长的距离上的小波动的分析表明，在位置和取向顺序的范围之间没有显着差异。 （c）2007年美国物理研究所。

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