ELECTRONIC STRUCTURE WITH ROVIBRATIONAL CALCULATION FOR THE MOLECULE AlI, INCLUDING THE SPIN-ORBIT COUPLING EFFECT

The adiabatic potential energy curves for the lowest singlet and triplet electronic states in the representations 2S+1Λ+/- and Ω(+/-) (with and without spin-orbit coupling) of the molecule AlI have been computed by using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method. The spectroscopic constants ωe, Re, Be, and Te have been calculated. Using the canonical quantum mechanics approach, the rovibrational constants Ev, Bv, Dv, Rmin, and Rmax were calculated for the low-lying electronic states with and without spin-orbit coupling. A comparison between our calculated values and those available in the literature reveals excellent agreement.