Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene
Autor(a) principal: | |
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Data de Publicação: | 2009 |
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/10316/10336 https://doi.org/10.1021/jp810600r |
Resumo: | A single-sheeted double many-body expansion potential energy surface is reported for ground-state CH2 by fitting accurate ab initio energies that have been semiempirically corrected by the double many-body-expansion scaled-external-correlation method. The energies of about 2500 geometries have been calculated using the multireference configuration interaction method, with the single diffusely corrected aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined and compared with other potential energy surfaces. |
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Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of MethyleneA single-sheeted double many-body expansion potential energy surface is reported for ground-state CH2 by fitting accurate ab initio energies that have been semiempirically corrected by the double many-body-expansion scaled-external-correlation method. The energies of about 2500 geometries have been calculated using the multireference configuration interaction method, with the single diffusely corrected aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined and compared with other potential energy surfaces.American Chemical Society2009-04-23info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10336http://hdl.handle.net/10316/10336https://doi.org/10.1021/jp810600rengThe Journal of Physical Chemistry A. 113:16 (2009) 4175-41831089-5639Joseph, S.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:RCAAP2019-06-01T21:36:52Zoai:estudogeral.uc.pt:10316/10336Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:13.779355Repositório 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 |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
title |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
spellingShingle |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene Joseph, S. |
title_short |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
title_full |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
title_fullStr |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
title_full_unstemmed |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
title_sort |
Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene |
author |
Joseph, S. |
author_facet |
Joseph, S. Varandas, A. J. C. |
author_role |
author |
author2 |
Varandas, A. J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Joseph, S. Varandas, A. J. C. |
description |
A single-sheeted double many-body expansion potential energy surface is reported for ground-state CH2 by fitting accurate ab initio energies that have been semiempirically corrected by the double many-body-expansion scaled-external-correlation method. The energies of about 2500 geometries have been calculated using the multireference configuration interaction method, with the single diffusely corrected aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined and compared with other potential energy surfaces. |
publishDate |
2009 |
dc.date.none.fl_str_mv |
2009-04-23 |
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/10316/10336 http://hdl.handle.net/10316/10336 https://doi.org/10.1021/jp810600r |
url |
http://hdl.handle.net/10316/10336 https://doi.org/10.1021/jp810600r |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
The Journal of Physical Chemistry A. 113:16 (2009) 4175-4183 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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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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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1799133904747102208 |