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 2, 022508-1-022508-12 p.Article in journal (Refereed) Published
The direct mechanism of dissociative recombination of HF+ is studied usingboth time-dependent and time-independent methods, where the dynamics on 30resonant states is explored. The relevant electronic states are calculatedab initio by combining electron scattering calculations with multireference configurationinteraction structure calculations. For collision energies between 0.04 and 10 eV,we obtain qualitative agreement with experiment. At 1.9 eV there isa sharp threshold in both the experimental and theoretical crosssections that can be explained by the opening of newasymptotic limits. The measured cross section below 0.04 eV is notreproduced due to the neglect of the electronic couplings betweenthe neutral states. We examine the validity of the localapproximation for treating autoionization from the resonant states included inthis study.
Place, publisher, year, edition, pages
The American Physical Society , 2008. Vol. 78, no 2, 022508-1-022508-12 p.
ab initio calculations, autoionisation, configuration interactions, dissociation, hydrogen compounds, ion recombination, molecule-electron collisions, resonant states
Atom and Molecular Physics and Optics Atom and Molecular Physics and Optics
Research subject Chemical Physics
IdentifiersURN: urn:nbn:se:su:diva-27107DOI: 10.1103/PhysRevA.78.022508ISI: 000259263400081OAI: oai:DiVA.org:su-27107DiVA: diva2:212658