Quantum chemical and kinetic study of the CCl2 self-recombination reaction
- Autores
- Gómez, Nicolás D.; Azcárate, M. Laura; Codnia, Jorge; Cobos, Carlos J.
- Año de publicación
- 2017
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Revista con referato
Fil: Codnia, Jorge. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina.
Fil: Codnia, Jorge. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina.
Fil: Gómez, Nicolás D. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina.
Fil: Azcárate, M. Laura. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina.
.
The temperature and pressure dependencies of the rate constant of the recombination reaction CCl2 + CCl2 +M?C2Cl4+M have been theoretically studied between 300 and 2000 K. Quantum-chemical calculations were employed to characterize relevant parts of the potential energy surface of this process. The limiting rate constants were analyzed using the unimolecular reaction theory. The resulting low pressure rate constant can be represented as k0 = [Ar] 3.5 10 23 (T/300 K) 8.7 exp( 1560 K/T) cm3 molecule 1 s 1. The high pressure rate constants derived from a simplified statistical adiabatic channel model (SSACM) and from a SACM combined with classical trajectory calculations (SACM/CT) are k1 = (1.7 ± 1.0) 10 12 (T/300)0.8 ± 0.1 cm3 molecule 1 s 1 and k1 = (5.4 ± 3.0) 10 13(T/300)0.7 ± 0.1 cm3 molecule 1 s 1. The falloff curves were represented in terms of these limiting rate constants. Reported experimental results are satisfactorily described with the present model. The calculations indicate that the CCl2 + CCl2 reaction proceeds via the stabilization of C2Cl4, with a contribution of the C2Cl3 +Cl? C2Cl4 reaction, and at sufficiently high temperatures the channel CCl2 + CCl2 --> C2Cl2 + 2Cl becomes relevant. - Fuente
- Computational and Theoretical Chemistry. Dic. 2017; 1121: 1-10
https://www.sciencedirect.com/journal/computational-and-theoretical-chemistry/vol/1121/suppl/C - Materia
-
CCl2
C2Cl4
Quantum-chemical calculations
Statistical adiabatic channel model/classical
Trajectory calculations
Recombination reactions
Ciencias Físicas - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/4.0/
- Repositorio
- Institución
- Universidad Nacional de General Sarmiento
- OAI Identificador
- oai:repositorio.ungs.edu.ar:UNGS/2313
Ver los metadatos del registro completo
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Quantum chemical and kinetic study of the CCl2 self-recombination reactionGómez, Nicolás D.Azcárate, M. LauraCodnia, JorgeCobos, Carlos J.CCl2C2Cl4Quantum-chemical calculationsStatistical adiabatic channel model/classicalTrajectory calculationsRecombination reactionsCiencias FísicasRevista con referatoFil: Codnia, Jorge. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina.Fil: Codnia, Jorge. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina.Fil: Gómez, Nicolás D. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina.Fil: Azcárate, M. Laura. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina..The temperature and pressure dependencies of the rate constant of the recombination reaction CCl2 + CCl2 +M?C2Cl4+M have been theoretically studied between 300 and 2000 K. Quantum-chemical calculations were employed to characterize relevant parts of the potential energy surface of this process. The limiting rate constants were analyzed using the unimolecular reaction theory. The resulting low pressure rate constant can be represented as k0 = [Ar] 3.5 10 23 (T/300 K) 8.7 exp( 1560 K/T) cm3 molecule 1 s 1. The high pressure rate constants derived from a simplified statistical adiabatic channel model (SSACM) and from a SACM combined with classical trajectory calculations (SACM/CT) are k1 = (1.7 ± 1.0) 10 12 (T/300)0.8 ± 0.1 cm3 molecule 1 s 1 and k1 = (5.4 ± 3.0) 10 13(T/300)0.7 ± 0.1 cm3 molecule 1 s 1. The falloff curves were represented in terms of these limiting rate constants. Reported experimental results are satisfactorily described with the present model. The calculations indicate that the CCl2 + CCl2 reaction proceeds via the stabilization of C2Cl4, with a contribution of the C2Cl3 +Cl? C2Cl4 reaction, and at sufficiently high temperatures the channel CCl2 + CCl2 --> C2Cl2 + 2Cl becomes relevant.Elsevier2025-07-11T17:49:09Z2025-07-11T17:49:09Z2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfGómez, N. D., Azcárate, M. L., Codnia, J. y Cobos, C. J. (2017). Quantum chemical and kinetic study of the CCl2 self-recombination reaction. Computational and Theoretical Chemistry, 1121, 1-10.2210-271Xhttp://repositorio.ungs.edu.ar:8080/xmlui/handle/UNGS/2313Computational and Theoretical Chemistry. Dic. 2017; 1121: 1-10https://www.sciencedirect.com/journal/computational-and-theoretical-chemistry/vol/1121/suppl/Creponame:Repositorio Institucional UNGSinstname:Universidad Nacional de General Sarmientoenghttp://dx.doi.org/10.1016/j.comptc.2017.10.004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/4.0/2025-09-29T15:01:58Zoai:repositorio.ungs.edu.ar:UNGS/2313instacron:UNGSInstitucionalhttp://repositorio.ungs.edu.ar:8080/Universidad públicahttps://www.ungs.edu.ar/http://repositorio.ungs.edu.ar:8080/oaiubyd@campus.ungs.edu.arArgentinaopendoar:2025-09-29 15:01:59.023Repositorio Institucional UNGS - Universidad Nacional de General Sarmientofalse |
dc.title.none.fl_str_mv |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
title |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
spellingShingle |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction Gómez, Nicolás D. CCl2 C2Cl4 Quantum-chemical calculations Statistical adiabatic channel model/classical Trajectory calculations Recombination reactions Ciencias Físicas |
title_short |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
title_full |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
title_fullStr |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
title_full_unstemmed |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
title_sort |
Quantum chemical and kinetic study of the CCl2 self-recombination reaction |
dc.creator.none.fl_str_mv |
Gómez, Nicolás D. Azcárate, M. Laura Codnia, Jorge Cobos, Carlos J. |
author |
Gómez, Nicolás D. |
author_facet |
Gómez, Nicolás D. Azcárate, M. Laura Codnia, Jorge Cobos, Carlos J. |
author_role |
author |
author2 |
Azcárate, M. Laura Codnia, Jorge Cobos, Carlos J. |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
CCl2 C2Cl4 Quantum-chemical calculations Statistical adiabatic channel model/classical Trajectory calculations Recombination reactions Ciencias Físicas |
topic |
CCl2 C2Cl4 Quantum-chemical calculations Statistical adiabatic channel model/classical Trajectory calculations Recombination reactions Ciencias Físicas |
dc.description.none.fl_txt_mv |
Revista con referato Fil: Codnia, Jorge. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina. Fil: Codnia, Jorge. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina. Fil: Gómez, Nicolás D. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina. Fil: Azcárate, M. Laura. Instituto de Investigaciones Científicas y Técnicas para la Defensa. Departamento de Investigaciones en Láseres y sus aplicaciones; Argentina. . The temperature and pressure dependencies of the rate constant of the recombination reaction CCl2 + CCl2 +M?C2Cl4+M have been theoretically studied between 300 and 2000 K. Quantum-chemical calculations were employed to characterize relevant parts of the potential energy surface of this process. The limiting rate constants were analyzed using the unimolecular reaction theory. The resulting low pressure rate constant can be represented as k0 = [Ar] 3.5 10 23 (T/300 K) 8.7 exp( 1560 K/T) cm3 molecule 1 s 1. The high pressure rate constants derived from a simplified statistical adiabatic channel model (SSACM) and from a SACM combined with classical trajectory calculations (SACM/CT) are k1 = (1.7 ± 1.0) 10 12 (T/300)0.8 ± 0.1 cm3 molecule 1 s 1 and k1 = (5.4 ± 3.0) 10 13(T/300)0.7 ± 0.1 cm3 molecule 1 s 1. The falloff curves were represented in terms of these limiting rate constants. Reported experimental results are satisfactorily described with the present model. The calculations indicate that the CCl2 + CCl2 reaction proceeds via the stabilization of C2Cl4, with a contribution of the C2Cl3 +Cl? C2Cl4 reaction, and at sufficiently high temperatures the channel CCl2 + CCl2 --> C2Cl2 + 2Cl becomes relevant. |
description |
Revista con referato |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017 2025-07-11T17:49:09Z 2025-07-11T17:49:09Z |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
Gómez, N. D., Azcárate, M. L., Codnia, J. y Cobos, C. J. (2017). Quantum chemical and kinetic study of the CCl2 self-recombination reaction. Computational and Theoretical Chemistry, 1121, 1-10. 2210-271X http://repositorio.ungs.edu.ar:8080/xmlui/handle/UNGS/2313 |
identifier_str_mv |
Gómez, N. D., Azcárate, M. L., Codnia, J. y Cobos, C. J. (2017). Quantum chemical and kinetic study of the CCl2 self-recombination reaction. Computational and Theoretical Chemistry, 1121, 1-10. 2210-271X |
url |
http://repositorio.ungs.edu.ar:8080/xmlui/handle/UNGS/2313 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
http://dx.doi.org/10.1016/j.comptc.2017.10.004 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/4.0/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/4.0/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
Computational and Theoretical Chemistry. Dic. 2017; 1121: 1-10 https://www.sciencedirect.com/journal/computational-and-theoretical-chemistry/vol/1121/suppl/C reponame:Repositorio Institucional UNGS instname:Universidad Nacional de General Sarmiento |
reponame_str |
Repositorio Institucional UNGS |
collection |
Repositorio Institucional UNGS |
instname_str |
Universidad Nacional de General Sarmiento |
repository.name.fl_str_mv |
Repositorio Institucional UNGS - Universidad Nacional de General Sarmiento |
repository.mail.fl_str_mv |
ubyd@campus.ungs.edu.ar |
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1844623311619751936 |
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12.559606 |