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A direct, local model of dissociative recombination of HF+
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2009 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 192Article in journal (Refereed) Published
Abstract [en]

The direct mechanism of dissociative recombination of HF+ have been studied by propagating wave packets on 30 resonant states. The relevant electronic states have been calculated ab initio with electron scattering calculations and multireference configuration interaction calculations. We obtain a qualitative good agreement with experiments for energies in the range from 0.04 eV to 10 eV. Some of the structures in the experimental cross section can be explained by the direct capture and dissociation along the resonant states. To fully describe the measured cross section, the electronic couplings between the neutral states cannot be neglected.

Place, publisher, year, edition, pages
2009. Vol. 192
Keyword [en]
FORMULATION
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Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-31368DOI: 10.1088/1742-6596/192/1/012011ISI: 000287793300011Scopus ID: 2-s2.0-73249139099OAI: oai:DiVA.org:kth-31368DiVA: diva2:404110
Note
QC 20110316 7th International Conference on Dissociative Recombination: Theory, Experiments and Applications, Radboud Univ Nijmegen, Ameland, NETHERLANDS, JUL 18-23, 2007 Available from: 2011-03-16 Created: 2011-03-14 Last updated: 2017-12-11Bibliographically approved

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