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Dissociative recombination of BeH+
Stockholm University, Faculty of Science, Department of Physics. (Molecular Physics)
Stockholm University, Faculty of Science, Department of Physics. (Molecular Physics)
Stockholm University, Faculty of Science, Department of Physics. (Molecular Physics)
Deptartment of Applied Science, University of California, Davis.
(English)Manuscript (Other academic)
Abstract [en]

The cross section for dissociative recombination of BeH+ is calculated by solution of the timedependent Schrödinger equation in the local complex potential approximation. The effects of couplings between resonant states and the Rydberg states converging to the ground state of the ionare studied. The relevant potentials, couplings and autoionization widths are extracted using abinitio electron scattering and structure calculations, followed by a diabatization procedure. Thecalculated cross sections shows a sizable magnitude at low energy, followed by a high-energy peakcentered around 1 eV. The electronic couplings between the neutral states induce oscillations in thecross section. Analytical forms for the cross sections at low collision energies are given.

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
Identifiers
URN: urn:nbn:se:su:diva-27111OAI: oai:DiVA.org:su-27111DiVA: diva2:212665
Available from: 2009-04-23 Created: 2009-04-23 Last updated: 2010-01-14Bibliographically 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states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering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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