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The HD–He complex: Interaction-induced dipole surface and infrared absorption spectra
University of Texas, Physics Department.ORCID iD: 0000-0002-7629-0169
University of Texas, Physics Department.
2001 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 115, no 12, p. 5427-5432Article in journal (Refereed) Published
Abstract [en]

The collision-induced dipole surface of an HD molecule interacting with an He atom is derived from the ab initio dipole data of the H2–He complex [Gustafsson et al., J. Chem. Phys. 113, 3641, (2000)]. Collision-induced absorption spectra of gaseous mixtures of deuterium hydride and helium in the rotational and fundamental bands of HD are calculated, for comparison with an existing measurement taken at a temperature of 77 K. To that end, we integrate the close-coupled, radial Schrödinger equations, accounting for the anisotropy of the HD–He interaction potential. The computed absorption spectra generally agree reasonably well with the observed spectral profiles and intensities of the collision-induced spectra. We also consider the interference phenomena of the HD permanent dipole with the interaction-induced, supramolecular dipole by computing the wings of various R(j) lines and of the P1(1) line in single, binary collision limit. For comparison, the line broadening and shift for the P and R line shape parameters are also computed using the impact approximation. The close-coupled treatment of our calculation of the spectral profiles accounts for rotational level mixing in a nonperturbative manner. The treatment is fully quantum-mechanical and takes into account single binary collisions of HD and He.

Place, publisher, year, edition, pages
2001. Vol. 115, no 12, p. 5427-5432
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Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-5481DOI: 10.1063/1.1396851Local ID: 398b2c9d-127f-4f2c-ba71-0a9cd1208506OAI: oai:DiVA.org:ltu-5481DiVA: diva2:978355
Note
Upprättat; 2001; 20141020 (maggus)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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CiteExportLink to record
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  • apa
  • harvard1
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