Use of computer simulation to determine the triplet distribution function in dense fluids

In this paper a new method is described for determining the triplet distribution function g₃ from computer simulations of dense fluids. The method involves expressing g₃ in terms of hyperspherical coordinates (?,θ,φ) and then expanding g₃ in spherical harmonics of the angular variables θ and φ. We first test the convergence of the spherical harmonic expansion by applying the method to the superposition approximation for g₃. We then show how the expansion coefficients may be obtained from an analysis of computer simulation data. Lastly, we report new results for g₃ obtained by applying the method to data from a molecular dynamics simultion of the Lennard-Jones fluid.