HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States
| Autor(a) principal: | |
|---|---|
| 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/10316/10415 https://doi.org/10.1021/jp070267l |
Resumo: | A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 22A‘/32A‘ crossing seam. |
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HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two StatesA detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 22A‘/32A‘ crossing seam.American Chemical Society2007-10-18info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10415http://hdl.handle.net/10316/10415https://doi.org/10.1021/jp070267lengThe Journal of Physical Chemistry A. 111:41 (2007) 10191-101951089-5639Mota, Vinícius C.Varandas, 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:RCAAP2020-03-24T11:31:17Zoai:estudogeral.uc.pt:10316/10415Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:15.252143Repositório 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 |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| title |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| spellingShingle |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States Mota, Vinícius C. |
| title_short |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| title_full |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| title_fullStr |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| title_full_unstemmed |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| title_sort |
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States |
| author |
Mota, Vinícius C. |
| author_facet |
Mota, Vinícius C. Varandas, António J. C. |
| author_role |
author |
| author2 |
Varandas, António J. C. |
| author2_role |
author |
| dc.contributor.author.fl_str_mv |
Mota, Vinícius C. Varandas, António J. C. |
| description |
A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 22A‘/32A‘ crossing seam. |
| publishDate |
2007 |
| dc.date.none.fl_str_mv |
2007-10-18 |
| 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/10316/10415 http://hdl.handle.net/10316/10415 https://doi.org/10.1021/jp070267l |
| url |
http://hdl.handle.net/10316/10415 https://doi.org/10.1021/jp070267l |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 111:41 (2007) 10191-10195 1089-5639 |
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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 |
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reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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