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Electron collisions with H3+: Ion-pair formation
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: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 76, no 4, 042703-1-042703-9 p.Article in journal (Refereed) Published
Abstract [en]

The formation of the ion pair H2++H in electron recombination with H3+ is studied. The diabatic potentials and electronic couplings are extracted from ab initio electron scattering calculations as well as quantum chemistry calculations. In order to describe this reaction we include six coupled electronic states and propagate wave packets in two dimensions using the multiconfiguration time-dependent Hartree method. Also, the cross section for ion-pair formation in electron recombination with D3+ is calculated. The cross section for this isotopomer is found to be about a factor of 3 smaller than the cross section for H3+.

Place, publisher, year, edition, pages
The American Physical Society , 2007. Vol. 76, no 4, 042703-1-042703-9 p.
Keyword [en]
ab initio calculations, deuterium, hydrogen ions, ion recombination, isotope effects, 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-27106DOI: 10.1103/PhysRevA.76.042703OAI: oai:DiVA.org:su-27106DiVA: diva2:212656
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states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering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

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Publisher's full texthttp://link.aps.org/abstract/PRA/v76/e042703

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Brinne Roos, JohannaLarson, ÅsaOrel, Ann
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