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On the Angular Distribution of the H+Li-2 Cross Sections: a Converged Time-Independent Quantum Scattering Study
Univ Brasilia, Brazil.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Univ Brasilia, Brazil.
Fed Univ Para, Brazil.
Univ Brasilia, Brazil.
2018 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 1044Article in journal (Refereed) Published
Abstract [en]

A thorough time-independent quantum scattering study is performed on a benchmark potential energy surface for the H+Li-2 reaction at the fundamental electronic state. Integral and differential cross sections are calculated along with thermal rate coefficients until convergence is reached. Our findings show that vibrational and rotational excitations of the reactant hinder reactivity, though for the latter a considerable reaction promotion was spotted as we increase the reactant rotational quantum number until the critical value of j = 4. Such a promotion then begins to retract, eventually becoming an actual inhibition for larger j. In a straightforward manner, the concept of time-independent methods implemented in this study allowed this accurate state-to-state analysis. Furthermore, a nearly isotropic behaviour of the scattering is noted to take place from the angular point of view. Remarkably, our computational protocol is ideally suited to yield converged thermal rate coefficients, revealing a non-Arrhenius pattern and showing that J-shifting approach fails to describe this particular reaction. Our results, when compared to previous and independent ones, reinforce the latest theoretical reference for future validation in the experimental field.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP , 2018. Vol. 8, article id 1044
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Identifiers
URN: urn:nbn:se:liu:diva-145143DOI: 10.1038/s41598-018-19233-0ISI: 000422739300007PubMedID: 29348595OAI: oai:DiVA.org:liu-145143DiVA, id: diva2:1182444
Note

Funding Agencies|CNPQ; Brazilian Ministry of Planning, Budget and Management [DIPLA 005/2016]; FAPDF [0193.000942/2015]

Available from: 2018-02-13 Created: 2018-02-13 Last updated: 2018-03-09

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CiteExportLink to record
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Citation style
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