Journal of Chemical Physics, Vol.103, No.19, 8477-8491, 1995
Exchange-Coulomb Model Potential-Energy Surface for the N-2-Ar Interaction
An exchange-Coulomb model potential energy surface has been developed for-the N-2-Ar interaction. This potential energy surface is based upon recent results for the Heitler-London interaction energy, long-range dispersion energies, the temperature dependencies of interaction second virial, binary diffusion, and mixture shear viscosity coefficients, microwave spectra of the van der Waals complex, and collision broadening of the depolarized Rayleigh light scattering spectrum. The adjustable parameters in the final potential surface have been determined by fitting the temperature dependence of the virial coefficient (within experimental uncertainties) and the frequencies of three representative lines of the microwave spectrum of the N-14(2)-Ar van der Waals complex. A fine tuning of these parameters was achieved by considering the temperature dependence of the binary diffusion, and mixture shear viscosity coefficients. Calculated frequencies for all observed microwave transitions of the various N-2-Ar isotopomers lie within 0.1% of the experimental values. Excellent agreement is obtained with experimental values of binary diffusion and mixture shear viscosity data for all temperatures and compositions. Agreement with the bulk gas relaxation phenomena, while not outstanding, is acceptable, given the accuracy with which these phenomena are currently determinable. Detailed comparisons are made with predictions of the two best literature N-2-Ar potential energy surfaces. This new potential surface gives the best overall agreement with experiment for N-2-Ar mixtures.
Keywords:CLASSICAL TRAJECTORY CALCULATIONS;GASEOUS-MIXTURES N-2-HE;2ND VIRIAL-COEFFICIENTS;INTER-MOLECULAR FORCES;CROSS-SECTIONS;ANISOTROPIC POTENTIALS;INTERATOMIC POTENTIALS;INTERMOLECULAR FORCES;PHYSICAL-PROPERTIES;SPIN-RELAXATION