Theoretical study of the electronic structure of the LiRb and NaRb molecules

The potential energy has been calculated over a wide range of internuclear distances for the 28 lowest molecular states of LiRb and NaRb molecules, us ing an ab initio method based on non-empirical pseudopotentials, parametriz ed 1-dependent polarization potentials and full valence configuration inter action calculations. Molecular spectroscopic constants have been derived fo r the bound states with a regular shape. A good description of the experime ntally known ground state for NaRb is obtained. Tables providing extensive data of energy values versus internuclear distances are available at the fo llowing address http://lasim.univ-lyon1.fr/allouche/lirbnarb.htm. (C) 2000 Elsevier Science B.V. All rights reserved.