Numerical Calculation of the Density Autocorrelation Function for Liquid Argon
Phys. Rev. A 5, 2238 – Published 1 May, 1972
DOI: https://doi.org/10.1103/PhysRevA.5.2238
Abstract
Numerical calculations of the dynamic scattering function , the intermediate scattering function, and the van Hove distribution function , based on an approximate expression for proposed in an earlier paper, are presented. The liquid structure factor and first two even moments of , which are needed as input, are obtained by means of the Percus-Yevick equation with a Lennard-Jones potential, making the calculation entirely self-contained. The calculation is applied to the liquid-argon case studied through molecular dynamics by Rahman; comparisons with these results and those of experiment show good qualitative agreement. A brief description of the numerical procedure is included.