Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces
- Autores
- Cobos, Carlos Jorge
- Año de publicación
- 2000
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the ab initio potential is in good agreement with a recently reported experimental value.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Rate coefficient
statistical adiabatic channel model
potential energy surface
FO radical - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/138299
Ver los metadatos del registro completo
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Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy SurfacesCobos, Carlos JorgeFísicaRate coefficientstatistical adiabatic channel modelpotential energy surfaceFO radicalThe statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the ab initio potential is in good agreement with a recently reported experimental value.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2000info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf379-384http://sedici.unlp.edu.ar/handle/10915/138299enginfo:eu-repo/semantics/altIdentifier/issn/0133-1736info:eu-repo/semantics/altIdentifier/issn/1588-2837info:eu-repo/semantics/altIdentifier/doi/10.1023/a:1005628723057info: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:UNLP2025-09-29T11:32:31Zoai:sedici.unlp.edu.ar:10915/138299Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:32.069SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| title |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| spellingShingle |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces Cobos, Carlos Jorge Física Rate coefficient statistical adiabatic channel model potential energy surface FO radical |
| title_short |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| title_full |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| title_fullStr |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| title_full_unstemmed |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| title_sort |
Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
| dc.creator.none.fl_str_mv |
Cobos, Carlos Jorge |
| author |
Cobos, Carlos Jorge |
| author_facet |
Cobos, Carlos Jorge |
| author_role |
author |
| dc.subject.none.fl_str_mv |
Física Rate coefficient statistical adiabatic channel model potential energy surface FO radical |
| topic |
Física Rate coefficient statistical adiabatic channel model potential energy surface FO radical |
| dc.description.none.fl_txt_mv |
The statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the ab initio potential is in good agreement with a recently reported experimental value. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
The statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the ab initio potential is in good agreement with a recently reported experimental value. |
| publishDate |
2000 |
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2000 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/138299 |
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http://sedici.unlp.edu.ar/handle/10915/138299 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/0133-1736 info:eu-repo/semantics/altIdentifier/issn/1588-2837 info:eu-repo/semantics/altIdentifier/doi/10.1023/a:1005628723057 |
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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) |
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openAccess |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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application/pdf 379-384 |
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