Use of simulated infrared spectra to test N2-Ar pair potentials and dipole moment surfaces

Infrared spectra of the 14N2-Ar van der Waals complex have been simulated by performing exact quantum mechanical calculations using two recent potential energy surfaces, one having a modified Morse-Morse-spline-van der Waals form and the other an exchange-Coulomb (XC) modelform. Frequencies and intensities have been calculated for some 105 spectral transitions amongst the bound states of the complex, and simulations of the mid-infrared (2290-2370 cm-1) spectrum of the complex at 77 K constructed from superpositions of lines, each of which has been assigned a Lorentzian lineshape with a linewidth appropriate to the experimental conditions. The roles of the various terms in the effective dipole moment surface proposed by Ayllon et al. (1990, Molecular Physics, 71, 1043) have also been examined, and a modification made which yields improved agreement with the experimental mid-infrared spectrum obtained by McKellar (1988, Journal of Chemical Physics, 88, 4190). Based upon the present calculations, the 48 most...