Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves

Autores
Cobos, Carlos Jorge; Sölter, L.; Tellbach, E.; Troe, J.
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The falloff curves of the unimolecular dissociation CF₃I (+Ar) → CF₃ + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF₃I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption-time signals of CF₃I, I₂, CF₂ and (possibly) IF at 450-500 and 200-300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF₃I, these provide insight into the influence of secondary reactions on the experimental observations.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Química
Falloff curves
Unimolecular dissociation
Decomposition mechanism
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/138272
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/138272
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Falloff curves and mechanism of thermal decomposition of CF₃I in shock wavesCobos, Carlos JorgeSölter, L.Tellbach, E.Troe, J.FísicaQuímicaFalloff curvesUnimolecular dissociationDecomposition mechanismThe falloff curves of the unimolecular dissociation CF₃I (+Ar) → CF₃ + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF₃I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption-time signals of CF₃I, I₂, CF₂ and (possibly) IF at 450-500 and 200-300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF₃I, these provide insight into the influence of secondary reactions on the experimental observations.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2019info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf23893-23899http://sedici.unlp.edu.ar/handle/10915/138272enginfo:eu-repo/semantics/altIdentifier/issn/1463-9084info:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/doi/10.1039/c9cp04771ainfo:eu-repo/semantics/altIdentifier/pmid/31650154info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:13:20Zoai:sedici.unlp.edu.ar:10915/138272Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:13:21.24SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
title Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
spellingShingle Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
Cobos, Carlos Jorge
Física
Química
Falloff curves
Unimolecular dissociation
Decomposition mechanism
title_short Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
title_full Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
title_fullStr Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
title_full_unstemmed Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
title_sort Falloff curves and mechanism of thermal decomposition of CF₃I in shock waves
dc.creator.none.fl_str_mv Cobos, Carlos Jorge
Sölter, L.
Tellbach, E.
Troe, J.
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
Sölter, L.
Tellbach, E.
Troe, J.
author_role author
author2 Sölter, L.
Tellbach, E.
Troe, J.
author2_role author
author
author
dc.subject.none.fl_str_mv Física
Química
Falloff curves
Unimolecular dissociation
Decomposition mechanism
topic Física
Química
Falloff curves
Unimolecular dissociation
Decomposition mechanism
dc.description.none.fl_txt_mv The falloff curves of the unimolecular dissociation CF₃I (+Ar) → CF₃ + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF₃I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption-time signals of CF₃I, I₂, CF₂ and (possibly) IF at 450-500 and 200-300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF₃I, these provide insight into the influence of secondary reactions on the experimental observations.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description The falloff curves of the unimolecular dissociation CF₃I (+Ar) → CF₃ + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CF₃I and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption-time signals of CF₃I, I₂, CF₂ and (possibly) IF at 450-500 and 200-300 nm are reported. By analysing the decomposition mechanism, besides the unimolecular dissociation of CF₃I, these provide insight into the influence of secondary reactions on the experimental observations.
publishDate 2019
dc.date.none.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/138272
url http://sedici.unlp.edu.ar/handle/10915/138272
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1463-9084
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/doi/10.1039/c9cp04771a
info:eu-repo/semantics/altIdentifier/pmid/31650154
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
23893-23899
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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