Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415555 | Journal of Molecular Spectroscopy | 2008 | 17 Pages |
Abstract
The line broadening and shift coefficients for the A-band of oxygen self-perturbed and perturbed by N2 are modeled using semiclassical calculations based on the Robert-Bonamy formalism and two intermolecular potentials. These potentials involve electrostatic contributions including the hexadecapole moment of the molecules and (a) a simple dispersion contribution with one adjustable parameter to fit the broadening coefficients or (b) the atom-atom Lennard-Jones model without such adjustable parameters. The first potential leads to very weak broadening coefficients for high J transitions whereas the second potential gives much more improved results at medium and large J values, in reasonable agreement with the experimental data. For the line shifts which mainly arise in our calculation from the electronic state dependence of the isotropic potential, their general trends with increasing J values can be well predicted, especially from the first potential. From the theoretical results, we have derived air-broadening and air-induced shift coefficients with an agreement comparable to that obtained for O2-O2 and O2-N2.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Adriana Predoi-Cross, Christopher Holladay, Henry Heung, Jean-Pierre Bouanich, Georg Ch. Mellau, Reimund Keller, Daniel R. Hurtmans,