Infrared atmospheric emission and absorption by simple molecular complexes, from first principles
| Autor: | Martin Abel, Magnus Gustafsson, K. L. C. Hunt, Lothar Frommhold, Fei Wang, Xiaoping Li |
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| Rok vydání: | 2010 |
| Předmět: | |
| Zdroj: | Molecular Physics. 108:2265-2272 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2010.507556 |
| Popis: | Quantum chemical methods are used to obtain the interaction-induced dipole surfaces (IDS) of complexes of two interacting (i.e. colliding) molecules, for example H2–H2, H2–He, etc., collisional complexes, along with their potential energy surfaces (PES). Eight H2 bond distances, from 0.942 to 2.801 bohr, are chosen for each H2 molecule to account for rotovibrational excitations. Rotovibrational matrix elements of these ID and PE surfaces are computed as necessary for the study of supermolecular (‘collision-induced’) absorption spectra of dense hydrogen gas, and of gaseous mixtures of hydrogen and helium, at temperatures up to several thousand kelvin and for frequencies from 0 to those of several H2 overtone bands. Rotovibrational state to state scattering calculations couple the collisional complex perturbatively to single photons. The absorption process causes rotovibrational transitions in one molecule, or simultaneous transitions in both molecules (when H2–H2 collisional complexes are considered). The ... |
| Databáze: | OpenAIRE |
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