Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article

The potential energy has been calculated over a wide range of internuclear distances for the 28 lowest molecular states of LiRb and NaRb molecules, using an ab initio method based on non-empirical pseudopotentials, parametrized l-dependent polarization potentials and full valence configuration interaction calculations. Molecular spectroscopic constants have been derived for the bound states with a regular shape. A good description of the experimentally known ground state for NaRb is obtained. Tables providing extensive data of energy values versus internuclear distances are available at the following address http://lasim.univ-lyon1.fr/allouche/lirbnarb.htm.