Orientational correlation in liquid and amorphous carbon tetrachloride: A reverse Monte Carlo study

Reverse Monte Carlo simulation of liquid and amorphous carbon tetrachloride has been performed. The structure of these systems is analyzed in detail in terms of partial pair correlation functions as well as angular and spatial correlation. Various orientational models suggested in previous investigations are tested in light of the present results. Among these models, face-to-face-type interlocked arrangements turn out to be preferred by nearest neighbors, whereas the head-to-tail-type orientations are clearly not preferred. The orientational correlation of the molecules is noticeably stronger in the amorphous than in the liquid phase. Considerable orientational correlation exists only in a rather short distance range in both phases and it vanishes almost completely within the first coordination shell. The molecules are forming a closely packed structure in both phases. The preferential location of the nearest neighbors is found to be around the face centers of each other. (C) 1997 American Institute of Physics.