Quantum line shape calculations of the rototranslational enhancement spectra of nitrogen-methane gaseous mixtures are reported. The calculations are based on a recent theoretical dipole function for interacting N2 and CH4 molecules, which accounts for the long-range induction mechanisms: multipolar inductions and dispersion force-induced dipoles. Multipolar induction alone was often found to approximate the actual dipole surfaces of pairs of interacting linear molecules reasonably well. However, in the case of the N2 -CH4 pair, the absorption spectra calculated with such a dipole function still show a substantial intensity defect at the high frequencies ͑Ͼ250 cmϪ1͒ when compared to existing measurements at temperatures from 126 to 297 K, much as was previously reported.
Far infrared absorption by collisionally interacting nitrogen and methane molecules / M.Buser;L.Frommhold;M.Gustfsson;M.Moraldi;M.H.Champagne;K.L.C.Hunt. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 121:(2004), pp. 2617-2621.
Far infrared absorption by collisionally interacting nitrogen and methane molecules
MORALDI, MASSIMO;
2004
Abstract
Quantum line shape calculations of the rototranslational enhancement spectra of nitrogen-methane gaseous mixtures are reported. The calculations are based on a recent theoretical dipole function for interacting N2 and CH4 molecules, which accounts for the long-range induction mechanisms: multipolar inductions and dispersion force-induced dipoles. Multipolar induction alone was often found to approximate the actual dipole surfaces of pairs of interacting linear molecules reasonably well. However, in the case of the N2 -CH4 pair, the absorption spectra calculated with such a dipole function still show a substantial intensity defect at the high frequencies ͑Ͼ250 cmϪ1͒ when compared to existing measurements at temperatures from 126 to 297 K, much as was previously reported.| File | Dimensione | Formato | |
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