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
Dissociative recombination of HF+
Stockholm University, Faculty of Science, Department of Physics. (Molecular Physics)
Stockholm University, Faculty of Science, Department of Physics. (Molecular Physics)
Dept of Applied Science US Davis.
2008 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 78, no 2, 022508-1-022508-12 p.Article in journal (Refereed) Published
Abstract [en]

The direct mechanism of dissociative recombination of HF+ is studied usingboth time-dependent and time-independent methods, where the dynamics on 30resonant states is explored. The relevant electronic states are calculatedab initio by combining electron scattering calculations with multireference configurationinteraction structure calculations. For collision energies between 0.04 and 10  eV,we obtain qualitative agreement with experiment. At 1.9  eV there isa sharp threshold in both the experimental and theoretical crosssections that can be explained by the opening of newasymptotic limits. The measured cross section below 0.04  eV is notreproduced due to the neglect of the electronic couplings betweenthe neutral states. We examine the validity of the localapproximation for treating autoionization from the resonant states included inthis study.

Place, publisher, year, edition, pages
The American Physical Society , 2008. Vol. 78, no 2, 022508-1-022508-12 p.
Keyword [en]
ab initio calculations, autoionisation, configuration interactions, dissociation, hydrogen compounds, ion recombination, molecule-electron collisions, resonant states
National Category
Atom and Molecular Physics and Optics Atom and Molecular Physics and Optics
Research subject
Chemical Physics
Identifiers
URN: urn:nbn:se:su:diva-27107DOI: 10.1103/PhysRevA.78.022508ISI: 000259263400081OAI: oai:DiVA.org:su-27107DiVA: diva2:212658
Available from: 2009-04-23 Created: 2009-04-22 Last updated: 2017-12-13Bibliographically approved
In thesis
1. Reaction dynamics on highly excited states
Open this publication in new window or tab >>Reaction dynamics on highly excited states
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentials has been studied using both time-independent and time-dependent methods.The processes that have been studied and which are discussed in this thesis are ion-pair formation in electron recombination with H3+, dissociative recombination and ion-pair formation of HF+, mutual neutralization in H++F- collisions and dissociative recombination of BeH+. Isotope effects in these reactions have also been investigated. Our calculated cross sections are compared with experimentally measured cross sections for these reactions.

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2009. 88 p.
Keyword
ab initio calculations, dissociative recombination, resonant ion-pair formation, mutual neutralization, molecular electronic states, molecule-electron collisions, quantum chemistry, molecular dynamics
National Category
Atom and Molecular Physics and Optics Atom and Molecular Physics and Optics
Research subject
Chemical Physics
Identifiers
urn:nbn:se:su:diva-27122 (URN)978-91-7155-869-5 (ISBN)
Public defence
2009-06-01, sal FB52, AlbaNova universitetscentrum, Roslagstullsbacken 2, Stockholm, 10:00 (English)
Opponent
Supervisors
Available from: 2009-05-11 Created: 2009-04-23 Last updated: 2012-08-17Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full texthttp://link.aps.org/abstract/PRA/v78/e022508

Search in DiVA

By author/editor
Brinne Roos, JohannaLarson, Åsa
By organisation
Department of Physics
In the same journal
Physical Review A. Atomic, Molecular, and Optical Physics
Atom and Molecular Physics and OpticsAtom and Molecular Physics and Optics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 43 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