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Ion-pair formation in electron recombination with molecular ions
Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm.
Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm.
Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm.
Department of Applied Science, University of California, Davis.
2007 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 88, 012065-1-012065-8 p.Article in journal (Refereed) Published
Abstract [en]

By studying ion-pair formation in electron recombination with molecular ions,fundamental knowledge on the molecular dynamics can be obtained. In order to study thesetypes of reactions, both the electron recombination as well as the dynamics all the way to theasymptotic limits must be well described. We have used the wave packet technique to studyion-pair formation in electron recombination with HeH+, HD+, H3+ and HF+. We here discusswhat will determine the general shape of the ion-pair cross section, the threshold effects, possibleinterference effects as well as the ratio of the cross sections of ion-pair formation to dissociativerecombination.

Place, publisher, year, edition, pages
IOP Publishing , 2007. Vol. 88, 012065-1-012065-8 p.
Keyword [en]
ab initio calculations, deuterium, hydrogen ions, ion recombination, molecular electronic states, molecule-electron collisions, positive ions, quantum chemistry
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-27113DOI: 10.1088/1742-6596/88/1/012065OAI: oai:DiVA.org:su-27113DiVA: diva2:212652
Available from: 2009-04-23 Created: 2009-04-23 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

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