Artigo de Periódico
Theoretical calculations of a new potential energy surface for the H + Li2 reaction
Fecha
2010Registro en:
10.1016/j.cplett.2010.03.032
v. 490, n. 4–6
Autor
Maniero, Angelo M.
Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
Maniero, Angelo M.
Acioli, Paulo Hora
Silva, Geraldo Magela e
Gargano, Ricardo
Institución
Resumen
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.