A new empirical potential energy function for Ar2

Abstract

ABSTRACTA critical re-analysis of all available spectroscopic and virial coefficient data for Ar2 has been used to determine an improved empirical analytic potential energy function that has been ‘tuned’ to optimise its agreement with viscosity, diffusion and thermal diffusion data, and whose short-range behaviour is in reasonably good agreement with the most recent ab initio calculations for this system. The recommended Morse/long-range potential function is smooth and differentiable at all distances, and incorporates both the correct theoretically predicted long-range behaviour and the correct limiting short-range functional behaviour. The resulting value of the well depth is cm−1 and the associated equilibrium distance is re = 3.766 (±0.002) Å, while the 40Ar s-wave scattering length is −714 Å.