https://repositorio.ufba.br/handle/ri/5802
Tipo: | Artigo de Periódico |
Título: | Theoretical calculations of a new potential energy surface for the H + Li2 reaction |
Título(s) alternativo(s): | Chemical Physics Letters |
Autor(es): | Maniero, Angelo M. Acioli, Paulo Hora Silva, Geraldo Magela e Gargano, Ricardo |
Autor(es): | Maniero, Angelo M. Acioli, Paulo Hora Silva, Geraldo Magela e Gargano, Ricardo |
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. |
Editora / Evento / Instituição: | Elsevier |
URI: | 10.1016/j.cplett.2010.03.032 http://www.repositorio.ufba.br/ri/handle/ri/5802 |
Data do documento: | 2010 |
Aparece nas coleções: | Artigo Publicado em Periódico (FIS) |
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