Dissociative recombination of HF+
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
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
wave-packet, electronic-spectrum, hydrogen-fluoride, pair formation, molecule, photodissociation, transmission, formulation, reflection, dynamics
IdentifiersURN: urn:nbn:se:kth:diva-7103DOI: 10.1103/PhysRevA.78.022508ISI: 000259263400081OAI: oai:DiVA.org:kth-7103DiVA: diva2:12014
Uppdaterad från manuskript till artikel: 20101103.
QC 201011032007-05-142007-05-142010-11-03Bibliographically approved