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Mutual neutralization in low-energy H(+) + F(-) collisions
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
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2011 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 84, no 1, 012703- p.Article in journal (Refereed) Published
Abstract [en]

The cross section for mutual neutralization in collisions between H(+) and F(-) ions at low energies ( E <= 10 eV) is calculated using a molecular close-coupling approach. Two different representations of the quasidiabatic potentials and couplings of HF are used. The effect of autoionization on the cross section is investigated. The coupled Schrodinger equation for the nuclear motion is solved using a numerical integration of the corresponding matrix Riccati equation and the cross section for mutual neutralization is computed from the asymptotic value of the logarithmic derivative of the radial wave function. The magnitude of the cross section for mutual neutralization in this reaction is small compared to other systems. This can be understood by the lack of avoided crossings at large internuclear distances. Resonant structures are found in the cross section and these are assigned with dominant angular momentum quantum number. The cross section for mutual neutralization in collisions of D(+) and F(-) ions is also calculated.

Place, publisher, year, edition, pages
2011. Vol. 84, no 1, 012703- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-66584DOI: 10.1103/PhysRevA.84.012703ISI: 000292690700007OAI: oai:DiVA.org:su-66584DiVA: diva2:468570
Note
authorCount :5Available from: 2011-12-21 Created: 2011-12-20 Last updated: 2017-12-08Bibliographically 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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