Theoretical electronic studies of aluminum monobromide and aluminum monoiodide

摘要

By using CASSCF/MRCI methods, theoretical molecular calculations have been performed for 12 electronic states for AlBr molecule and 12 electronic states for AlI molecule in the representation 2s+1Λ (neglecting spin-orbit effects). Calculated potential energy curves are displayed. Spectroscopic constants including the harmonic vibrational wave number ω_(e') the electronic energy T_e referred to the ground state and the equilibrium internuclear distance R_e are predicted for these singlet and triplet electronic states for both AlBr and AlI molecules.