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Orbiting resonances in the F + HD (: V = 0, 1) reaction at very low collision energies. A quantum dynamical study

AuthorsSáez-Rábanos, V.; Verdasco, J.E.; Herrero, Víctor J.
Issue Date20-Jun-2019
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 21: 15177-15186 (2019)
AbstractTime-independent, fully converged, quantum dynamical calculations have been performed for the F + HD (v = 0, j = 0) and F + HD (v = 1, j = 0) reactions on an accurate potential energy surface down to collision energies of 0.01 meV. The two isotopic exit channels, HF + D and DF + H, have been investigated. The calculations reproduce satisfactorily the Feshbach resonance structures for collision energies between 10 and 40 meV, previously reported in the literature for the HF + D channel. Contrary to the results of a former literature work, vibrational excitation of HD is found to enhance reactivity in all cases down to the lowest collision energy investigated. Shape-type orbiting resonances are found for collision energies lower than 2 meV. The resonances appear as peaks in the reaction cross sections that are associated to specific values of the total angular momentum, J. In contrast with the Feshbach resonances at higher energies, the orbiting resonance structure, which is caused by the van der Waals well of the entrance channel, is identical for the HF + D and DF + H exit channels. The orbiting resonance peaks for F + HD (v = 0) are very small, but those for F + HD (v = 1) could be observed, in principle, with a combination of Raman pumping and merged beams methods.
Publisher version (URL)http://dx.doi.org/10.1039/c9cp02718a
Identifiersdoi: 10.1039/c9cp02718a
issn: 1463-9076
Appears in Collections:(CFMAC-IEM) Artículos
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