Theoretical Calculations of a New Potential Energy Surface for the H + Li2 Reaction
Document Type
Article
Publication Date
2010
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.
Version
The work available here is the abstract of the article. Locate the full-text of the article using the DOI below.
DOI
https://doi.org/10.1016/j.cplett.2010.03.032
Publication Title
Chemical Physics Letters
Volume Number
490
Issue Number
4-6
First Page
123
Last Page
126
Recommended Citation
Maniero, Angelo M.; Acioli, Paulo H.; Magela e Silva, Geraldo; and Gargano, Ricardo, "Theoretical Calculations of a New Potential Energy Surface for the H + Li2 Reaction" (2010). Physics Faculty Publications. 1.
https://neiudc.neiu.edu/phy-pub/1