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Dissociative recombination of HCl+
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 3
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 8, 084304Article in journal (Refereed) Published
Abstract [en]

The dissociative recombination of HCl+, including both the direct and indirect mechanisms, is studied. For the direct process, the relevant electronic states are calculated ab initio by combining electron scattering calculations to obtain resonance positions and autoionization widths with multi-reference configuration interaction calculations of the ion and Rydberg states. The cross section for the direct dissociation along electronic resonant states is computed by solution of the time-dependent Schrodinger equation. For the indirect process, an upper bound value for the cross section is obtained using a vibrational frame transformation of the elements of the scattering matrix at energies just above the ionization threshold. Vibrational excitations of the ionic core from the ground vibrational state, v = 0, to the first three excited vibrational states, v = 1, v = 2, and v = 3, are considered. Autoionization is neglected and the effect of the spin-orbit splitting of the ionic potential energy upon the indirect dissociative recombination cross section is considered. The calculated cross sections are compared to measurements. Published by AIP Publishing.

Place, publisher, year, edition, pages
2017. Vol. 147, no 8, 084304
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-147930DOI: 10.1063/1.5000266ISI: 000409143100016PubMedID: 28863532OAI: oai:DiVA.org:su-147930DiVA: diva2:1149630
Available from: 2017-10-16 Created: 2017-10-16 Last updated: 2017-10-16Bibliographically approved

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