Intermolecular forces from density functional theory.: III.: A multiproperty analysis for the Ar(1S)-CO(1Σ) interaction

The full anisotropic interaction between one Ar atom and the CO((1)Sigma) molecule treated as a rigid rotor (RR) at its equilibrium geometry is evaluated using density functional theory (DFT) to describe the short-range repulsive region (and its orientational anisotropy) as well as the well region and its angular dependence. The long-range dispersion forces are added from the results of perturbation theory and a scaling procedure is suggested for their correct matching with the DFT data. The computational results are found to agree very well with more sophisticated calculations and to improve on earlier empirical estimates. An extensive comparison with available transport property measurements is also carried out and using, among others, new experimental data for thermal diffusion [Shashkov et al., Inzh. Fiz. Zh. 71, 182 (1998)] analyzed in this work for the first time. The present modifications of DFT treatment of the interaction using the correct dispersion terms therefore appears to provide a realistic description of the Ar-CO potential and of several dynamical properties of this molecular mixture in the gas phase. (C) 1999 American Institute of Physics. [S0021-9606(99)30516-X].