| Campo DC | Valor | Idioma |
|---|
| dc.contributor.author | Prudente, Frederico Vasconcellos | - |
| dc.contributor.author | Marques, Jorge M. C. | - |
| dc.contributor.author | Maniero, Angelo M. | - |
| dc.creator | Prudente, Frederico Vasconcellos | - |
| dc.creator | Marques, Jorge M. C. | - |
| dc.creator | Maniero, Angelo M. | - |
| dc.date.accessioned | 2013-11-19T19:59:35Z | - |
| dc.date.issued | 2009 | - |
| dc.identifier.issn | 0009-2614 | - |
| dc.identifier.uri | http://repositorio.ufba.br/ri/handle/ri/13748 | - |
| dc.description | Texto completo: acesso restrito. p. 18–22 | pt_BR |
| dc.description.abstract | 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. | pt_BR |
| dc.language.iso | en | pt_BR |
| dc.rights | Acesso Aberto | pt_BR |
| dc.source | http://dx.doi.org/10.1016/j.cplett.2009.04.016 | pt_BR |
| dc.title | Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface | pt_BR |
| dc.title.alternative | Chemical Physics Letters | pt_BR |
| dc.type | Artigo de Periódico | pt_BR |
| dc.identifier.number | v. 474, n. 1-3 | pt_BR |
| dc.embargo.liftdate | 10000-01-01 | - |
| Aparece nas coleções: | Artigo Publicado em Periódico (FIS)
|
