POTENTIAL ENERGY SURFACE FOR THE He-CO VAN DER WAALS COMPLEX
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Date
1992
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Ohio State University
Abstract
Well resolved infrared spectra of the very weakly bound He-Co atom-diatom Van der Waals complex have recently been measured by $McKellar.^{1}$ Preliminary simulations based on a reasonable assumed model potential indicated that transition frequencies, line widths and line intensities are all very sensitive to the strength and anisotropy of the intermolecular potential energy surface, and that the frequencies are also sensitive to the CO stretching degree of freedom. Non-linear least squares fits to the observed frequencies and widths were then used to determine a complete 3-dimensional potential energy surface for this system. The relative line intensities of the resulting simulated spectrum are in good agreement with experiment, even though they were not included in the fit. In contrast, both the line frequencies and intensities in a simulated spectrum generated from the ab initio surface of Thomas $et al.^{2}$ are found to be in relatively poor agreement with experiment. The methodology, the resulting potential function, and the sensitivity of the spectra to various features of this potential energy surface will be discussed.
Description
$^{1}$ A.R.W. McKellar, 47th Ohio State University International Symposium on Molecular Spectroscopy (1992), Preceeding paper. $^{2}$ L.D. Thomas, W.P. Kraemaer and G.H.F. Dierksen, Chem, Phys, 51, 131 (1980).
Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo
Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo