Ab-initio study of the electronic structure of LuO including spin-orbit coupling effects

By ab-initio methods, the electronic structure of LuO located below 38,700 cm(-1)is predicted. So, 25 low-lying ((2s+1))Lambda((+/-)) electronic states have been computed and their PECs with their spectroscopic constants are all reported. For this molecule, the ionic model is justified by determining the electronic configuration of the calculated states. Moreover, 9 Omega(()(+/-)) states generating from the first 6 ((2s+1))Lambda((+/-)) states are calculated and their spectroscopic constants are determined. The assignment of an upper (2)Pi(1/2) state to the observed A(2)Pi -> X-2 Sigma(+) emission band is confirmed. Furthermore, clarifications about the nature of the upper state involving in A' -> (X)(2)Sigma(+) system are given by explaining the reason behind the confusion of its nature. So, for the experimentally excited states A, A', B and C, the novel spectral assignment recommended by this theoretical study as well as the calculation of several new excited states can help experimentalists to further study this molecule in the future.