Quantitative characterization of orientational order in liquid carbon tetrachloride.
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 approximately 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 between the ranges of positional and orientational order.
Rey
Rossend
R
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain.