On the structure of liquid phosphorous tribromide (PBr(3))

We have interpreted the structure factor of liquid PBr(3), as measured by Misawa et al (1990 J. Chem. Phys. 92 5486) on a pulsed neutron source, by means of reverse Monte Carlo (RMC) modelling. We have used the method of fixed neighbour constraints, which accounts for the flexibility of the molecules. From the RMC models, partial pair correlation functions and cosine distributions of intra- and inter-molecular angles were calculated. Comparisons with reference systems, which were generated by hard sphere Monte Carlo simulation, were also carried out. We were able to find unique orientational correlations in liquid PBr(3) in terms of the cosine distribution of [Formula: see text] angles (the Br atom being in the centre), involving one intra-molecular P-Br and one inter-molecular [Formula: see text] nearest-neighbour distance.