Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F

[Image: see text] The possibilities to extract incompletely characterized molecular parameters from experimental thermal rate constants for dissociation and recombination reactions are explored. The reaction system CF(4) (+M) ⇄ CF(3) + F (+M) is chosen as a representative example. A set of falloff c...

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Autores principales: Cobos, Carlos J., Tellbach, Elsa, Sölter, Lars, Troe, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9969511/
https://www.ncbi.nlm.nih.gov/pubmed/36779705
http://dx.doi.org/10.1021/acs.jpca.3c00011
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author Cobos, Carlos J.
Tellbach, Elsa
Sölter, Lars
Troe, Jürgen
author_facet Cobos, Carlos J.
Tellbach, Elsa
Sölter, Lars
Troe, Jürgen
author_sort Cobos, Carlos J.
collection PubMed
description [Image: see text] The possibilities to extract incompletely characterized molecular parameters from experimental thermal rate constants for dissociation and recombination reactions are explored. The reaction system CF(4) (+M) ⇄ CF(3) + F (+M) is chosen as a representative example. A set of falloff curves is constructed and compared with the available experimental database. Agreement is achieved by minor (unfortunately not separable) adjustments of reaction enthalpy and collisional energy transfer parameters.
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spelling pubmed-99695112023-02-28 Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F Cobos, Carlos J. Tellbach, Elsa Sölter, Lars Troe, Jürgen J Phys Chem A [Image: see text] The possibilities to extract incompletely characterized molecular parameters from experimental thermal rate constants for dissociation and recombination reactions are explored. The reaction system CF(4) (+M) ⇄ CF(3) + F (+M) is chosen as a representative example. A set of falloff curves is constructed and compared with the available experimental database. Agreement is achieved by minor (unfortunately not separable) adjustments of reaction enthalpy and collisional energy transfer parameters. American Chemical Society 2023-02-13 /pmc/articles/PMC9969511/ /pubmed/36779705 http://dx.doi.org/10.1021/acs.jpca.3c00011 Text en © 2023 The Authors. Published by 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 Cobos, Carlos J.
Tellbach, Elsa
Sölter, Lars
Troe, Jürgen
Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title_full Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title_fullStr Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title_full_unstemmed Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title_short Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF(4) ⇄ CF(3) + F
title_sort influence of molecular parameters on rate constants of thermal dissociation/recombination reactions: the reaction system cf(4) ⇄ cf(3) + f
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9969511/
https://www.ncbi.nlm.nih.gov/pubmed/36779705
http://dx.doi.org/10.1021/acs.jpca.3c00011
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