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Dissociative recombination of HF+
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Department of Applied Science, University of California.
2008 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 78, no 2Article in journal (Refereed) Published
Abstract [en]

The direct mechanism of dissociative recombination of HF+ is studied using both time-dependent and time-independent methods, where the dynamics on 30 resonant states is explored. The relevant electronic states are calculated ab initio, by combining electron scattering calculations with multireference configuration interaction structure calculations. For collision energies between 0.04 and 10 eV, we obtain qualitative agreement with experiment. At 1.9 eV there is a sharp threshold in both the experimental and theoretical cross sections that can be explained by the opening of new asymptotic limits. The measured cross section below 0.04 eV is not reproduced due to the neglect of the electronic couplings between the neutral states. We examine the validity of the local approximation for treating autoionization from the resonant states included in this study.

Place, publisher, year, edition, pages
2008. Vol. 78, no 2
Keyword [en]
wave-packet, electronic-spectrum, hydrogen-fluoride, pair formation, molecule, photodissociation, transmission, formulation, reflection, dynamics
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7103DOI: 10.1103/PhysRevA.78.022508ISI: 000259263400081OAI: oai:DiVA.org:kth-7103DiVA: diva2:12014
Note
Uppdaterad från manuskript till artikel: 20101103. QC 20101103Available from: 2007-05-14 Created: 2007-05-14 Last updated: 2010-11-03Bibliographically approved
In thesis
1. Electron Recombination with Small Molecular Ions
Open this publication in new window or tab >>Electron Recombination with Small Molecular Ions
2007 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

In this thesis I have theoretically studied electron recombination processes with small molecular ions.

In these kind of processes resonant states are involved. To calculate the potential energy for these states as a function of internuclear distance, structure calculations and scattering calculations have to be performed.

So far I have been studying the ion-pair formation with in electron recombination with H3+. The cross section for this process has been calculated using different kind of models, both a time dependent quantum mechanical and a semiclassical.

I have also studied the direct process of dissociative recombination of HF+. To calculate the total cross section for this process, we have performed wave packet propagation on thirty resonant states and summed up the individual cross sections for these states.

The cross sections for both these processes have a similar appearance to those measured experimentally in the ion storage ring CRYRING in Stockholm.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. iv, 33 p.
Series
Trita-BIO-Report, ISSN 1654-2312
Keyword
dissociative recombination, ion-pair formation, resonant states, wave packet, molecular dynamics, electron scattering
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4375 (URN)978-91-7178-681-4 (ISBN)
Presentation
2007-05-31, FD41, Huvudbyggnaden, Roslagstullsbacken 21, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101103Available from: 2007-05-14 Created: 2007-05-14 Last updated: 2010-11-03Bibliographically approved

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