Theoretical calculations of a new potential energy surface for the H + Li2 reaction
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , , |
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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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 |
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reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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Universidade Federal da Bahia (UFBA) |
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UFBA |
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Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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