https://repositorio.ufba.br/handle/ri/5802
Campo DC | Valor | Idioma |
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dc.contributor.author | Maniero, Angelo M. | - |
dc.contributor.author | Acioli, Paulo Hora | - |
dc.contributor.author | Silva, Geraldo Magela e | - |
dc.contributor.author | Gargano, Ricardo | - |
dc.creator | Maniero, Angelo M. | - |
dc.creator | Acioli, Paulo Hora | - |
dc.creator | Silva, Geraldo Magela e | - |
dc.creator | Gargano, Ricardo | - |
dc.date.accessioned | 2012-05-09T14:51:53Z | - |
dc.date.issued | 2010 | - |
dc.identifier.uri | 10.1016/j.cplett.2010.03.032 | - |
dc.identifier.uri | http://www.repositorio.ufba.br/ri/handle/ri/5802 | - |
dc.description | Trabalho completo: acesso restrito, p.123–126 | pt_BR |
dc.description.abstract | We 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. | pt_BR |
dc.language.iso | en | pt_BR |
dc.publisher | Elsevier | pt_BR |
dc.source | http://dx.doi.org/10.1016/j.cplett.2010.03.032 | pt_BR |
dc.title | Theoretical calculations of a new potential energy surface for the H + Li2 reaction | pt_BR |
dc.title.alternative | Chemical Physics Letters | pt_BR |
dc.type | Artigo de Periódico | pt_BR |
dc.description.localpub | Salvador | pt_BR |
dc.identifier.number | v. 490, n. 4–6 | pt_BR |
dc.embargo.liftdate | 10000-01-01 | - |
Aparece nas coleções: | Artigo Publicado em Periódico (FIS) |
Arquivo | Descrição | Tamanho | Formato | |
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3.pdf Restricted Access | 1,14 MB | Adobe PDF | Visualizar/Abrir Solicitar uma cópia |
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