First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method
Autor(a) principal: | |
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Data de Publicação: | 2000 |
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/10316/10725 https://doi.org/10.1039/b000464m |
Resumo: | We report a study of the potential energy surface for the lowest quartet state of H3. At the ab initio level, restricted Hartree–Fock and full configuration interaction (FCI) calculations were performed with two extended Gaussian basis sets providing a detailed coverage of the molecule configuration space. A total of 102 geometries, both linear and nonlinear, have been examined. These calculated energies have then been partitioned into two-body and three-body Hartree–Fock energy components, and combined with two-body and three-body semiempirical models of the dynamical correlation energy to obtain a realistic double many-body expansion (DMBE) representation of the title potential energy surface. In conjunction with a previously reported DMBE potential energy surface for the two lowest-doublet states of H3, this completes the set of potentials on which accurate dynamics calculations may be carried out for any collision process involving three ground-state hydrogen atoms. A number of FCI calculations have also been carried out to test the reliability of the modelled DMBE potential energy surface. |
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First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion methodWe report a study of the potential energy surface for the lowest quartet state of H3. At the ab initio level, restricted Hartree–Fock and full configuration interaction (FCI) calculations were performed with two extended Gaussian basis sets providing a detailed coverage of the molecule configuration space. A total of 102 geometries, both linear and nonlinear, have been examined. These calculated energies have then been partitioned into two-body and three-body Hartree–Fock energy components, and combined with two-body and three-body semiempirical models of the dynamical correlation energy to obtain a realistic double many-body expansion (DMBE) representation of the title potential energy surface. In conjunction with a previously reported DMBE potential energy surface for the two lowest-doublet states of H3, this completes the set of potentials on which accurate dynamics calculations may be carried out for any collision process involving three ground-state hydrogen atoms. A number of FCI calculations have also been carried out to test the reliability of the modelled DMBE potential energy surface.Fundação para a Ciência e Tecnologia, programa PRAXIS XXIRoyal Society of Chemistry2000-05-05info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/10725http://hdl.handle.net/10316/10725https://doi.org/10.1039/b000464mengPhysical Chemistry Chemical Physics. 2 (2000) 2471-24801463-9076Abreu, P. E.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:RCAAP2020-03-23T11:47:45Zoai:estudogeral.uc.pt:10316/10725Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:37.391590Repositório 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 |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
title |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
spellingShingle |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method Abreu, P. E. |
title_short |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
title_full |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
title_fullStr |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
title_full_unstemmed |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
title_sort |
First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method |
author |
Abreu, P. E. |
author_facet |
Abreu, P. E. Varandas, A. J. C. |
author_role |
author |
author2 |
Varandas, A. J. C. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Abreu, P. E. Varandas, A. J. C. |
description |
We report a study of the potential energy surface for the lowest quartet state of H3. At the ab initio level, restricted Hartree–Fock and full configuration interaction (FCI) calculations were performed with two extended Gaussian basis sets providing a detailed coverage of the molecule configuration space. A total of 102 geometries, both linear and nonlinear, have been examined. These calculated energies have then been partitioned into two-body and three-body Hartree–Fock energy components, and combined with two-body and three-body semiempirical models of the dynamical correlation energy to obtain a realistic double many-body expansion (DMBE) representation of the title potential energy surface. In conjunction with a previously reported DMBE potential energy surface for the two lowest-doublet states of H3, this completes the set of potentials on which accurate dynamics calculations may be carried out for any collision process involving three ground-state hydrogen atoms. A number of FCI calculations have also been carried out to test the reliability of the modelled DMBE potential energy surface. |
publishDate |
2000 |
dc.date.none.fl_str_mv |
2000-05-05 |
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/10316/10725 http://hdl.handle.net/10316/10725 https://doi.org/10.1039/b000464m |
url |
http://hdl.handle.net/10316/10725 https://doi.org/10.1039/b000464m |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Chemistry Chemical Physics. 2 (2000) 2471-2480 1463-9076 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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 |
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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1817553352537407488 |