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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
University of Texas, Physics Department.
University of Texas, Physics Department.
Physics Department, Beijing Institute of Technology, China, University of Texas, Physics Department.
Department of Chemistry, University of Gothenburg.ORCID-id: 0000-0002-7629-0169
Visa övriga samt affilieringar
2010 (Engelska)Ingår i: 20th International Conference on Spectral Line Shapes: St. John's, Newfoundland, Canada, 6 - 11 June 2010 ; [20th ICSLS] / [ed] John K.C. Lewis; Adriana Predoi-Cross, Melville, NY: American Institute of Physics (AIP), 2010, s. 251-257Konferensbidrag, Publicerat paper (Refereegranskat)
Abstract [en]

Absorption by pairs of H2 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 H2-H2, H2-He, and H2-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 H2 bonds stretched or compressed far from equilibrium. Laboratory measurements of collision-induced (CI) absorption exist only at much lower temperature. For H2 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 H2 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 H2-He at 600 K and of H2-H2 at 2,000 K, for which there are no experimental data for comparison

Ort, förlag, år, upplaga, sidor
Melville, NY: American Institute of Physics (AIP), 2010. s. 251-257
Serie
A I P Conference Proceedings Series, ISSN 0094-243X ; 1290
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URN: urn:nbn:se:ltu:diva-40448Lokalt ID: f97a4a6f-ad6a-4624-b1ac-2595044315cbISBN: 9780735408456 (tryckt)OAI: oai:DiVA.org:ltu-40448DiVA, id: diva2:1013970
Konferens
International Conference on Spectral Line Shapes : 06/06/2010 - 11/06/2010
Anmärkning
Upprättat; 2010; 20141103 (andbra)Tillgänglig från: 2016-10-03 Skapad: 2016-10-03 Senast uppdaterad: 2017-11-25Bibliografiskt granskad

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