Ab initio study of the lowest-lying electronic states of LuCl molecules

By using the CASSCF/MRCI methods, the theoretical electronic structure of the LuCl molecule has been investigated. These methods have been performed for 20 singlet and triplet electronic states in the representation 2s+1Λ(±). Calculated potential energy curves (PECs) are also displayed. Spectroscopic constants including the harmonic vibrational wavenumber ωe (cm–1), the relative electronic energy T_e (cm–1) referred to the ground state, and the equilibrium internuclear distance R_e (Å) have been predicted for all of the singlet and triplet electronic states situated below 43 000 cm^–1. Spin–orbit effects have also been taken into consideration and calculated for the lowest-lying electronic states in the representation Ω^(±).