Theoretical calculations of a new potential energy surface for the H + Li2 reaction

Detalhes bibliográficos
Autor(a) principal: Maniero, Angelo M.
Data de Publicação: 2010
Outros Autores: Acioli, Paulo Hora, Silva, Geraldo Magela e, Gargano, Ricardo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/5802
Resumo: Trabalho completo: acesso restrito, p.123–126
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spelling Maniero, Angelo M.Acioli, Paulo HoraSilva, Geraldo Magela eGargano, RicardoManiero, Angelo M.Acioli, Paulo HoraSilva, Geraldo Magela eGargano, Ricardo2012-05-09T14:51:53Z201010.1016/j.cplett.2010.03.032http://www.repositorio.ufba.br/ri/handle/ri/5802v. 490, n. 4–6Trabalho completo: acesso restrito, p.123–126We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from full configuration interaction and pseudo-potential calculations. The electronic energies were computed using an atomic orbital basis of 6-311G (2df, 2pd) quality. The results were fitted using a Bond Order polynomial expansion of eighth order. A topological study verified that the geometric configurations, energies, vibrational spectroscopic constants for the complex (HLi2), reactant (Li2), and the product (LiH) of the exothermic (about 34 kcal/mol) H + Li2 fitted PES are in excellent agreement with the experimental data available in the literature. Furthermore, as a preliminary test, quasiclassical trajectories are integrated on the fitted surface to determine the reactive cross-section of the new PES.Submitted by Bruna Lessa (lessbruna@gmail.com) on 2012-05-09T14:51:53Z No. of bitstreams: 1 3.pdf: 1172084 bytes, checksum: 8c89a79cf285be18a78afa09805ede4f (MD5)Made available in DSpace on 2012-05-09T14:51:53Z (GMT). No. of bitstreams: 1 3.pdf: 1172084 bytes, checksum: 8c89a79cf285be18a78afa09805ede4f (MD5) Previous issue date: 2010-04-26SalvadorElsevierhttp://dx.doi.org/10.1016/j.cplett.2010.03.032reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBATheoretical calculations of a new potential energy surface for the H + Li2 reactionChemical Physics Lettersinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINAL3.pdf3.pdfapplication/pdf1172084https://repositorio.ufba.br/bitstream/ri/5802/1/3.pdf8c89a79cf285be18a78afa09805ede4fMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/5802/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT3.pdf.txt3.pdf.txtExtracted texttext/plain19721https://repositorio.ufba.br/bitstream/ri/5802/3/3.pdf.txtb8d4424edfba1cea59f9c09a7a27ec67MD53ri/58022022-10-18 23:12:50.194oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-10-19T02:12:50Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Theoretical calculations of a new potential energy surface for the H + Li2 reaction
dc.title.alternative.pt_BR.fl_str_mv Chemical Physics Letters
title Theoretical calculations of a new potential energy surface for the H + Li2 reaction
spellingShingle Theoretical calculations of a new potential energy surface for the H + Li2 reaction
Maniero, Angelo M.
title_short Theoretical calculations of a new potential energy surface for the H + Li2 reaction
title_full Theoretical calculations of a new potential energy surface for the H + Li2 reaction
title_fullStr Theoretical calculations of a new potential energy surface for the H + Li2 reaction
title_full_unstemmed Theoretical calculations of a new potential energy surface for the H + Li2 reaction
title_sort Theoretical calculations of a new potential energy surface for the H + Li2 reaction
author Maniero, Angelo M.
author_facet Maniero, Angelo M.
Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
author_role author
author2 Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
author2_role author
author
author
dc.contributor.author.fl_str_mv Maniero, Angelo M.
Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
Maniero, Angelo M.
Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
description Trabalho completo: acesso restrito, p.123–126
publishDate 2010
dc.date.issued.fl_str_mv 2010
dc.date.accessioned.fl_str_mv 2012-05-09T14:51:53Z
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 10.1016/j.cplett.2010.03.032
http://www.repositorio.ufba.br/ri/handle/ri/5802
dc.identifier.number.pt_BR.fl_str_mv v. 490, n. 4–6
identifier_str_mv 10.1016/j.cplett.2010.03.032
v. 490, n. 4–6
url http://www.repositorio.ufba.br/ri/handle/ri/5802
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.cplett.2010.03.032
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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