Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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 state-to-state-to-state model for direct chemical reactions: Application to D+H2 → HD+H
Department of Chemistry and Biochemistry, University of Colorado, Boulder.ORCID iD: 0000-0002-7629-0169
Department of Chemistry and Biochemistry, University of Colorado, Boulder.
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 14, article id 144311Article in journal (Refereed) Published
Abstract [en]

A simple theoretical model is developed to predict the state-to-state dynamics of direct chemical reactions. Motivated by traditional ideas from transition state theory, expressions are derived for the reactive S matrix that may be computed using the local transition state dynamics. The key approximation involves the use of quantum bottleneck states to represent the near separable dynamics taking place near the transition state. Explicit expressions for the S matrix are obtained using a Franck-Condon treatment for the inelastic coupling between internal states of the collision complex. It is demonstrated that the energetic thresholds for various initial reagent states of the D+H2reaction can be understood in terms of our theory. Specifically, the helicity of the reagent states are found to correlate directly to the symmetry of the quantum bottleneck states, which thus possess very different thresholds. Furthermore, the rotational product state distributions for D+H2 are found to be associated with interfering pathways through the quantum bottleneck states.

Place, publisher, year, edition, pages
2006. Vol. 124, no 14, article id 144311
National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-8524DOI: 10.1063/1.2187976Local ID: 708eca5f-0364-4ad6-aa55-af04b034dfaaOAI: oai:DiVA.org:ltu-8524DiVA, id: diva2:981462
Note
Upprättat; 2006; 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
Journal of Chemical Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 45 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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