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Synchrotron X-ray diffraction measurements have been conducted on liquidphosphorus trichloride, tribromide and triiodide. Molecular Dynamicssimulations for these molecular liquids were performed with a dual purpose: (1)to establish whether existing intermolecular potential functions can provide apicture that is consistent with diffraction data; (2) to generate reliablestarting configurations for subsequent Reverse Monte Carlo modelling.Structural models (i.e., sets of coordinates of thousands of atoms) that werefully consistent with experimental diffraction information, within errors, havebeen prepared by means of the Reverse Monte Carlo method. Comparison withreference systems, generated by hard sphere-like Monte Carlo simulations, wasalso carried out to demonstrate the extent to which simple space fillingeffects determine the structure of the liquids (and thus, also estimating theinformation content of measured data). Total scattering structure factors,partial radial distribution functions and orientational correlations as afunction of distances between the molecular centres have been calculated fromthe models. In general, more or less antiparallel arrangements of the primarymolecular axes that are found to be the most favourable orientation of twoneighbouring molecules. In liquid PBr3 electrostatic interactions seem to playa more important role in determining intermolecular correlations than in theother two liquids; molecular arrangements in both PCl3 and PI3 are largelydriven by steric effects.

The structure of PX3 (X=Cl, Br, I) molecular liquids from X-ray diffraction, Molecular Dynamics simulations and Reverse Monte Carlo modeling