Computed and measured transport coefficients for CO-He mixtures: testing a density functional approach

Abstract

Several transport properties of the He-CO gaseous mixture are analysed and computed using a newly proposed interaction potential obtained from ab initio methods. The computational procedure treats first the existing force field at the Hartree-Fock level of approximation and then adds correlation and additional exchange effects via density functional theory (DFT). The long-range dispersion (van der Waals) interaction is then included with the coefficients from perturbative calculations. The new potential energy surface is shown to provide, with a modest computational effort, one of the best agreements with existing properties, and suggests that combining DFT calculations with dispersion coefficients can readily provide realistic estimates of van der Waals interactions.