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Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen

[Image: see text] Collisions of atomic nitrogen with molecular oxygen have been treated with the quasiclassical trajectory method (QCT) in order to obtain a complete database of vibrationally detailed cross sections and rate coefficients for reactive, inelastic, and dissociation processes. For react...

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Autores principales: Esposito, Fabrizio, Armenise, Iole
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9282678/
https://www.ncbi.nlm.nih.gov/pubmed/33909438
http://dx.doi.org/10.1021/acs.jpca.0c09999
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author Esposito, Fabrizio
Armenise, Iole
author_facet Esposito, Fabrizio
Armenise, Iole
author_sort Esposito, Fabrizio
collection PubMed
description [Image: see text] Collisions of atomic nitrogen with molecular oxygen have been treated with the quasiclassical trajectory method (QCT) in order to obtain a complete database of vibrationally detailed cross sections and rate coefficients for reactive, inelastic, and dissociation processes. For reaction rate coefficients, the agreement with experimental and theoretical data in the literature is excellent on the whole available interval 300–5000 K, with reliable extension to 20,000 K. For the inelastic case and for dissociation, no comparisons are available; therefore, a study of QCT reliability is proposed. In the inelastic case, it is found that “purely inelastic” and “quasireactive” collisions show not only different mechanisms but also different QCT levels of reliability at low energy. For dissociation, similar considerations bring to the conclusion that for the present collisional system, the QCT method is appropriate on the whole energy range studied. Rate coefficients for all the processes studied are provided in the electronic form.
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spelling pubmed-92826782022-07-15 Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen Esposito, Fabrizio Armenise, Iole J Phys Chem A [Image: see text] Collisions of atomic nitrogen with molecular oxygen have been treated with the quasiclassical trajectory method (QCT) in order to obtain a complete database of vibrationally detailed cross sections and rate coefficients for reactive, inelastic, and dissociation processes. For reaction rate coefficients, the agreement with experimental and theoretical data in the literature is excellent on the whole available interval 300–5000 K, with reliable extension to 20,000 K. For the inelastic case and for dissociation, no comparisons are available; therefore, a study of QCT reliability is proposed. In the inelastic case, it is found that “purely inelastic” and “quasireactive” collisions show not only different mechanisms but also different QCT levels of reliability at low energy. For dissociation, similar considerations bring to the conclusion that for the present collisional system, the QCT method is appropriate on the whole energy range studied. Rate coefficients for all the processes studied are provided in the electronic form. American Chemical Society 2021-04-28 2021-05-13 /pmc/articles/PMC9282678/ /pubmed/33909438 http://dx.doi.org/10.1021/acs.jpca.0c09999 Text en © 2021 American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Esposito, Fabrizio
Armenise, Iole
Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title_full Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title_fullStr Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title_full_unstemmed Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title_short Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen
title_sort reactive, inelastic, and dissociation processes in collisions of atomic nitrogen with molecular oxygen
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9282678/
https://www.ncbi.nlm.nih.gov/pubmed/33909438
http://dx.doi.org/10.1021/acs.jpca.0c09999
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