Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus

Autores
Cobos, Carlos Jorge; Croce, Adela Ester
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A quantum-chemistry and kinetics study of key chemical reactions involved in the ClCO radical cycle of the Venus atmosphere: Cl + CO + M → ClCO + M (1); ClCO + O2 + M → ClC(O)OO + M (2) and ClC(O)OO + Cl → CO2 + ClO + Cl (3) (M = CO2), has been performed at 150-300 K. Unimolecular reaction rate theories on potential energy features derived at the G4//B3LYP/6-311+G(3df) ab initio composite level were employed. Limiting low pressure rate coefficients calculated for Reaction (1) are in good agreement with recommended experimental values. The present results validate rate coefficient values measured for Reaction (2) over relevant strato-mesosphere Venusian conditions. Rate coefficients calculated by the SACM/CT for Reaction (3) are given by k3 = 2.5 × 10-11 (T/300)0.5 cm3 molecule-1 s-1. In the absence of experimental data, these values provide the first reliable prediction for k3.
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
Ab Initio Calculations
Clco Cycle
Sacm/Ct Calculations
Venus Atmospheric Chemistry
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/48777
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of VenusCobos, Carlos JorgeCroce, Adela EsterAb Initio CalculationsClco CycleSacm/Ct CalculationsVenus Atmospheric Chemistryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A quantum-chemistry and kinetics study of key chemical reactions involved in the ClCO radical cycle of the Venus atmosphere: Cl + CO + M → ClCO + M (1); ClCO + O2 + M → ClC(O)OO + M (2) and ClC(O)OO + Cl → CO2 + ClO + Cl (3) (M = CO2), has been performed at 150-300 K. Unimolecular reaction rate theories on potential energy features derived at the G4//B3LYP/6-311+G(3df) ab initio composite level were employed. Limiting low pressure rate coefficients calculated for Reaction (1) are in good agreement with recommended experimental values. The present results validate rate coefficient values measured for Reaction (2) over relevant strato-mesosphere Venusian conditions. Rate coefficients calculated by the SACM/CT for Reaction (3) are given by k3 = 2.5 × 10-11 (T/300)0.5 cm3 molecule-1 s-1. In the absence of experimental data, these values provide the first reliable prediction for k3.Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaOldenbourg Verlag2015-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/48777Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus; Oldenbourg Verlag; Zeitschrift für Physikalische Chemie; 229; 10-12; 10-2015; 1541-15590942-9352CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1515/zpch-2015-0608info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/zpch.2015.229.issue-10-12/zpch-2015-0608/zpch-2015-0608.xmlinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:14:39Zoai:ri.conicet.gov.ar:11336/48777instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-12-23 13:14:39.364CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
title Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
spellingShingle Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
Cobos, Carlos Jorge
Ab Initio Calculations
Clco Cycle
Sacm/Ct Calculations
Venus Atmospheric Chemistry
title_short Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
title_full Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
title_fullStr Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
title_full_unstemmed Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
title_sort Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
dc.creator.none.fl_str_mv Cobos, Carlos Jorge
Croce, Adela Ester
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
Croce, Adela Ester
author_role author
author2 Croce, Adela Ester
author2_role author
dc.subject.none.fl_str_mv Ab Initio Calculations
Clco Cycle
Sacm/Ct Calculations
Venus Atmospheric Chemistry
topic Ab Initio Calculations
Clco Cycle
Sacm/Ct Calculations
Venus Atmospheric Chemistry
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A quantum-chemistry and kinetics study of key chemical reactions involved in the ClCO radical cycle of the Venus atmosphere: Cl + CO + M → ClCO + M (1); ClCO + O2 + M → ClC(O)OO + M (2) and ClC(O)OO + Cl → CO2 + ClO + Cl (3) (M = CO2), has been performed at 150-300 K. Unimolecular reaction rate theories on potential energy features derived at the G4//B3LYP/6-311+G(3df) ab initio composite level were employed. Limiting low pressure rate coefficients calculated for Reaction (1) are in good agreement with recommended experimental values. The present results validate rate coefficient values measured for Reaction (2) over relevant strato-mesosphere Venusian conditions. Rate coefficients calculated by the SACM/CT for Reaction (3) are given by k3 = 2.5 × 10-11 (T/300)0.5 cm3 molecule-1 s-1. In the absence of experimental data, these values provide the first reliable prediction for k3.
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description A quantum-chemistry and kinetics study of key chemical reactions involved in the ClCO radical cycle of the Venus atmosphere: Cl + CO + M → ClCO + M (1); ClCO + O2 + M → ClC(O)OO + M (2) and ClC(O)OO + Cl → CO2 + ClO + Cl (3) (M = CO2), has been performed at 150-300 K. Unimolecular reaction rate theories on potential energy features derived at the G4//B3LYP/6-311+G(3df) ab initio composite level were employed. Limiting low pressure rate coefficients calculated for Reaction (1) are in good agreement with recommended experimental values. The present results validate rate coefficient values measured for Reaction (2) over relevant strato-mesosphere Venusian conditions. Rate coefficients calculated by the SACM/CT for Reaction (3) are given by k3 = 2.5 × 10-11 (T/300)0.5 cm3 molecule-1 s-1. In the absence of experimental data, these values provide the first reliable prediction for k3.
publishDate 2015
dc.date.none.fl_str_mv 2015-10
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 http://hdl.handle.net/11336/48777
Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus; Oldenbourg Verlag; Zeitschrift für Physikalische Chemie; 229; 10-12; 10-2015; 1541-1559
0942-9352
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48777
identifier_str_mv Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus; Oldenbourg Verlag; Zeitschrift für Physikalische Chemie; 229; 10-12; 10-2015; 1541-1559
0942-9352
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1515/zpch-2015-0608
info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/zpch.2015.229.issue-10-12/zpch-2015-0608/zpch-2015-0608.xml
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Oldenbourg Verlag
publisher.none.fl_str_mv Oldenbourg Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1852334978611806208
score 13.049097

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