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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/138272
Ver los metadatos del registro completo
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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:UNLP2025-09-29T11:32:22Zoai: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:13292025-09-29 11:32:23.256SEDICI (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 |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
repository.mail.fl_str_mv |
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