A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction
Autor(a) principal: | |
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Data de Publicação: | 2006 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/12867 https://doi.org/10.1021/jp054572n |
Resumo: | We report a dynamics study of the reaction N(2D) + H2 (v=0, j=0−5) → NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(12A‘‘) which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (v=0, j=0−5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (v=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also made |
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A Quantum Wave Packet Dynamics Study of the N(2D) + H2 ReactionWe report a dynamics study of the reaction N(2D) + H2 (v=0, j=0−5) → NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(12A‘‘) which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (v=0, j=0−5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (v=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also madeAmerican Chemical Society2006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/12867http://hdl.handle.net/10316/12867https://doi.org/10.1021/jp054572nengThe Journal of Physical Chemistry A. 110:4 (2006) 1666-16711089-5639Chu, Tian-ShuHan, Ke-LiVarandas, António J. C.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T17:00:00Zoai:estudogeral.uc.pt:10316/12867Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:41.465899Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
title |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
spellingShingle |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction Chu, Tian-Shu |
title_short |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
title_full |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
title_fullStr |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
title_full_unstemmed |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
title_sort |
A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction |
author |
Chu, Tian-Shu |
author_facet |
Chu, Tian-Shu Han, Ke-Li Varandas, António J. C. |
author_role |
author |
author2 |
Han, Ke-Li Varandas, António J. C. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Chu, Tian-Shu Han, Ke-Li Varandas, António J. C. |
description |
We report a dynamics study of the reaction N(2D) + H2 (v=0, j=0−5) → NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(12A‘‘) which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (v=0, j=0−5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (v=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also made |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/12867 http://hdl.handle.net/10316/12867 https://doi.org/10.1021/jp054572n |
url |
http://hdl.handle.net/10316/12867 https://doi.org/10.1021/jp054572n |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 110:4 (2006) 1666-1671 1089-5639 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799133907470254080 |