Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Infrared atmospheric emission and absorption by simple molecular complexes, from first principles
University of Texas, Physics Department.
University of Texas, Physics Department.
Physics Department, Beijing Institute of Technology, China.
Department of Chemistry, University of Gothenburg.ORCID iD: 0000-0002-7629-0169
Show others and affiliations
2010 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 108, no 17, p. 2265-2272Article in journal (Refereed) Published
Abstract [en]

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 spectral profiles of tens of thousands of such transitions are computed from first principles. Individual ‘lines’ are very broad so that they overlap substantially, forming a supermolecular quasi-continuum. The comparison of the computed collision-induced absorption (CIA) spectra with existing laboratory measurements at low temperatures (≤ 300 K) shows close agreement so that our results for higher temperatures, where laboratory experiments do not exist, may be used with confidence. Similar calculations of CIA spectra at high temperatures and frequencies are underway for other collisional systems (e.g. H2–H) of interest in astrophysical applications (e.g. ‘cool’ stellar atmospheres). Collision-induced Raman spectra (CIRS) have been similarly obtained; computed Raman spectra also compare favourably with existing laboratory measurements.

Place, publisher, year, edition, pages
2010. Vol. 108, no 17, p. 2265-2272
National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-7438DOI: 10.1080/00268976.2010.507556Local ID: 5d10a056-377a-47a9-8dc9-4d743e4e62f9OAI: oai:DiVA.org:ltu-7438DiVA, id: diva2:980327
Note
Upprättat; 2010; 20141019 (maggus)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Gustafsson, Magnus

Search in DiVA

By author/editor
Gustafsson, Magnus
In the same journal
Molecular Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 27 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf