A revised study of the Li-2(+) alkali-dimer using a model potential approach

作者：Rabli Djamal^*; McCarroll Ronald

来源：Chemical Physics, 2017, 487: 23-29.

DOI：10.1016/j.chemphys.2017.02.005

• Model potential
• Lithium cation
• Ab initio
• Adiabatic energies
• Molecular spectroscopic constant

The model potential approach is well adapted to study atomic and molecular systems involving a single active electron. Such is the case of the alkali-dimer lithium cation Lit However, a comparison of the model potential results of Magnier et al. (1999) and those based on ab initio techniques (Bouzouita et al., 2006; Jasik et al., 2007, Musial et al., 2015) raises a number of questions related to the existence of an important disagreement regarding several excited states,which are found to be repulsive by Magnier et al. (1999) but attractive when ab initio techniques are employed.
In this paper, we propose to re-investigate the Li-2(+) system, using a model potential technique to compute the adiabatic energy curves and the molecular spectroscopic constants. Our aim is to clarify whether this disagreement between the ab initio and model potential methods originates from some conceptual defect of the model potential technique or whether there is some source of error in the calculations of Magnier et al. (1999).

• 出版日期2017-4-20