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Abstract
In this study about the lightest heteronuclear alkali molecule, NaLi, we might: (i) to deter-
mine the potential energy surfaces (SEPs) and transition dipole moments (TDMs) of some
singlet and triplet eletronic states using ab initio methodologies of eletronic structrure; (ii)
to determine necessary quantities to the study of spectroscopic fenomena solving nuclear
Schrödinger’s equation and (iii) to determine the emission espectrum of energy related to
molecule. For this, in first part, we work out the SEPs of singlet states 1 1 Σ + , 2 1 Σ + and
3 1 Σ + and triplet states 1 3 Σ + , 2 3 Σ + and 1 3 Π and TDMs using GAMESS. In second part, we
determine rovibrational energy levels of the eletronic states cited above, some spectroscopic
constants related to these states, transition probabilities and life time of excited states using
LEVEL 7.1 program.