https://repositorio.ufba.br/handle/ri/13748| metadata.dc.type: | Artigo de Periódico |
| Título : | Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface |
| Otros títulos : | Chemical Physics Letters |
| Autor : | Prudente, Frederico Vasconcellos Marques, Jorge M. C. Maniero, Angelo M. |
| metadata.dc.creator: | Prudente, Frederico Vasconcellos Marques, Jorge M. C. Maniero, Angelo M. |
| Resumen : | A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES function. The new PES leads to a very different wave packet dynamics for both exothermic (Li+H2) and thermoneutral (H+LiH) reactions when compared with the previous ones. |
| metadata.dc.rights: | Acesso Aberto |
| URI : | http://repositorio.ufba.br/ri/handle/ri/13748 |
| Fecha de publicación : | 2009 |
| Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
| Fichero | Descripción | Tamaño | Formato | |
|---|---|---|---|---|
| 1-s2.0-S000926140900445X-main.pdf | 300,83 kB | Adobe PDF | Visualizar/Abrir |
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