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
The rate constant for radiative association of HF: Comparing quantum and classical dynamics
Department of Chemistry and Molecular Biology, University of Gothenburg.ORCID iD: 0000-0002-7629-0169
Department of Chemistry and Molecular Biology, University of Gothenburg.
Department of Chemistry and Molecular Biology, University of Gothenburg.
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 18, article id 184301Article in journal (Refereed) Published
Abstract [en]

Radiative association for the formation of hydrogen fluoride through the A1Π → X1Σ+ and X 1Σ+ → X1Σ+ transitions is studied using quantum and classical dynamics. The total thermal rate constant is obtained for temperatures from 10 K to 20 000 K. Agreement between semiclassical and quantum approaches is observed for the A 1Π → X1Σ+ rate constant above 2000 K. The agreement is explained by the fact that the corresponding cross section is free of resonances for this system. At temperatures below 2000 K we improve the agreement by implementing a simplified semiclassical expression for the rate constant, which includes a quantum corrected pair distribution. The rate coefficient for the X1Σ+ → X 1Σ+ transition is calculated using Breit-Wigner theory and a classical formula for the resonance and direct contributions, respectively. In comparison with quantum calculations the classical formula appears to overestimate the direct contribution to the rate constant by about 12% for this transition. Below about 450 K the resonance contribution is larger than the direct, and above that temperature the opposite holds. The biggest contribution from resonances is at the lowest temperature in the study, 10 K, where it is more than four times larger than the direct. Below 1800 K the radiative association rate constant due to X1Σ+ → X1Σ+ transitions dominates over A 1Π→ X1Σ+, while above that temperature the situation is the opposite.

Place, publisher, year, edition, pages
2014. Vol. 140, no 18, article id 184301
National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-5206DOI: 10.1063/1.4874271Local ID: 3402b92e-76d1-4ded-8dd4-9a1bc0c68f2fOAI: oai:DiVA.org:ltu-5206DiVA, id: diva2:978080
Note
Upprättat; 2014; 20141011 (andbra)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
Journal of Chemical Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 208 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