Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')

We studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on E...

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Authors: Sayós Ortega, Ramón, Hernando, Jordi, Puyuelo, Maria P., Enríquez, Pedro A., González Pérez, Miguel
Format: article
Status:Versión aceptada para publicación
Publication Date:2002
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/164276
Online Access:https://hdl.handle.net/2445/164276
Access Level:Open access
Keyword:Química quàntica
Dinàmica
Dissociació (Química)
Quantum chemistry
Dynamics
Dissociation
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spelling Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')Sayós Ortega, RamónHernando, JordiPuyuelo, Maria P.Enríquez, Pedro A.González Pérez, MiguelQuímica quànticaDinàmicaDissociació (Química)Quantum chemistryDynamicsDissociationWe studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on ET with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with ET.Royal Society of Chemistry2002info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/164276Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1039/b107719hPhysical Chemistry Chemical Physics, 2002, vol. 4, num. 2, p. 288-294https://doi.org/10.1039/b107719h(c) Sayós Ortega, Ramón et al., 2002info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1642762026-05-27T06:46:51Z
dc.title.none.fl_str_mv Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
title Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
spellingShingle Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
Sayós Ortega, Ramón
Química quàntica
Dinàmica
Dissociació (Química)
Quantum chemistry
Dynamics
Dissociation
title_short Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
title_full Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
title_fullStr Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
title_full_unstemmed Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
title_sort Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
dc.creator.none.fl_str_mv Sayós Ortega, Ramón
Hernando, Jordi
Puyuelo, Maria P.
Enríquez, Pedro A.
González Pérez, Miguel
author Sayós Ortega, Ramón
author_facet Sayós Ortega, Ramón
Hernando, Jordi
Puyuelo, Maria P.
Enríquez, Pedro A.
González Pérez, Miguel
author_role author
author2 Hernando, Jordi
Puyuelo, Maria P.
Enríquez, Pedro A.
González Pérez, Miguel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Química quàntica
Dinàmica
Dissociació (Química)
Quantum chemistry
Dynamics
Dissociation
topic Química quàntica
Dinàmica
Dissociació (Química)
Quantum chemistry
Dynamics
Dissociation
description We studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on ET with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with ET.
publishDate 2002
dc.date.none.fl_str_mv 2002
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/164276
url https://hdl.handle.net/2445/164276
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1039/b107719h
Physical Chemistry Chemical Physics, 2002, vol. 4, num. 2, p. 288-294
https://doi.org/10.1039/b107719h
dc.rights.none.fl_str_mv (c) Sayós Ortega, Ramón et al., 2002
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Sayós Ortega, Ramón et al., 2002
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869425163114643456
score 15.300719

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