Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2
Autor(a) principal: | |
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Data de Publicação: | 2007 |
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/10316/10270 https://doi.org/10.1021/jp066898h |
Resumo: | A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N···NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions. |
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Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N···NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions.American Chemical Society2007-02-22info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10270http://hdl.handle.net/10316/10270https://doi.org/10.1021/jp066898hengThe Journal of Physical Chemistry A. 111:7 (2007) 1172-11781089-5639Caridade, P. J. S. B.Poveda, L. A.Rodrigues, S. P. J.Varandas, A. 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:RCAAP2020-05-25T13:13:12Zoai:estudogeral.uc.pt:10316/10270Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:11.042658Repositório 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 |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
title |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
spellingShingle |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 Caridade, P. J. S. B. |
title_short |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
title_full |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
title_fullStr |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
title_full_unstemmed |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
title_sort |
Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 |
author |
Caridade, P. J. S. B. |
author_facet |
Caridade, P. J. S. B. Poveda, L. A. Rodrigues, S. P. J. Varandas, A. J. C. |
author_role |
author |
author2 |
Poveda, L. A. Rodrigues, S. P. J. Varandas, A. J. C. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Caridade, P. J. S. B. Poveda, L. A. Rodrigues, S. P. J. Varandas, A. J. C. |
description |
A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N···NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions. |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007-02-22 |
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/10316/10270 http://hdl.handle.net/10316/10270 https://doi.org/10.1021/jp066898h |
url |
http://hdl.handle.net/10316/10270 https://doi.org/10.1021/jp066898h |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 111:7 (2007) 1172-1178 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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1799133904308797440 |