Browsing by Subject "fundamental-band"

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Collision-Induced Absorption By Supermolecular Complexes From A New Potential Energy And Induced Dipole Surface, Suited For Calculations Up To Thousands Of Kelvin
(2010-06) Abel, M.; Frommhold, L.; Wang, F.; Gustafsson, M.; Li, X. P.; Hunt, K. L. C.; Abel, Martin; Frommhold, Lothar
Absorption by pairs of H-2 molecules is an important opacity source in the atmospheres of the outer planets, and thus of special astronomical interest. The emission spectra of cool white dwarf stars differ significantly from the expected blackbody spectra, amongst other reasons due to absorption by H-2 H-2, H-2 He, and H-2-H collisional complexes in the stellar atmospheres. To model the radiative processes in these atmospheres, which have temperatures of several thousand kelvin, one needs accurate knowledge of the induced dipole (ID) and potential energy surfaces (PES) of such collisional complexes. These come from quantum-chemical calculations with the H-2 bonds stretched or compressed far from equilibrium. Laboratory measurements of collision-induced (CI) absorption exist only at much lower temperature. For H-2 pairs at room temperature, the calculated spectra of the rototranslational band, the fundamental band, and the first overtone match the experimental data very well. In addition, with the newly obtained IDS it became possible to reproduce the measurements in the far blue wing of the rototranslational spectrum of H-2 at 77.5 K, as well as at 300 K. Similarly good agreement between theory and measurement is seen in the fundamental band of molecular deuterium at room temperature. Furthermore, we also show the calculated absorption spectra of H-2-He at 600 K and of H-2-H-2 at 2,000 K, for which there are no experimental data for comparison.