THE AR-O-2 ANISOTROPIC INTERACTION FROM A GLOBAL ANALYSIS OF DYNAMICAL PROPERTIES

The existing potential energy surfaces (PES) which have been previously suggested for the title system are analyzed in terms of their behavior in reproducing, experimental data for some of the transport coefficients (diffusion and viscosity) and of total differential cross sections from crossed beam measurements. The insufficient anisotropy of the earliest of the surfaces is modified by carrying out a preliminary sensitivity study on the transport properties and then a further global optimization using the molecular beam data. The final potential function is found to be markedly more anisotropic in the well region and at the onset of the repulsive wall, and it is shown to reproduce very well both the existing scattering data and the available transport coefficients. The simple optimization procedure discussed here could therefore be used profitably with a broad range of van der Waals (vdW) molecular mixtures and thus allow us to improve on some initial description of their anisotropic interactions by means of direct computational comparisons with existing scattering data. © 1994 American Institute of Physics.