An improved He-CO interaction potential from a multiproperty analysis

Abstract

Following previous tests of the existing potential energy surface (PES) for the He-CO gaseous mixture (F. A. Gianturco, N. Sanna and S. Serna, 1993, J. Chem. Phys., 98, 3833) that used quantum and classical calculations of several non-equilibrium properties, the present work modifies specific parts of that interaction in order to improve agreement with experimental diffusion and viscosity coefficients while leaving unaltered the existing good accord with molecular beam data.

It is finally shown that the modified PES thus obtained agrees very well with existing experimental data and provides the best available description of the interaction potential for the title system.