Determination of molecular pair correlation functions and size and shape parameters for diatomic liquids from x-ray and neutron diffraction data

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Abstract
Liquid state structure factors calculated from x−ray and neutron diffraction data for liquids made up of homonuclear molecules including N2, O2, Br2, and Cl2 are analyzed. Theoretical calculations of the structure functions were carried out using hard−core diatomic representations of these molecules in conjunction with the blip function calculation of the radial distribution function, extended to deal with nonspherical molecules. The parameters of the hard−core potential were varied to give the best fit between experiment and theory. The results are compared with the intermolecular potential functions used in other studies of these systems. It is concluded that the diatomic Lennard−Jones potential gives satisfactory agreement between theory and a variety of experiments on N2 and O2; ’’best’’ values for the parameters of the potential are suggested for these molecules. It is argued that a satisfactory theoretical treatment of the properties of Cl2 and Br2 should take account of the large quadrupolar interactions as well as the nonspherical shapes of these molecules.

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