Theoretical investigation of the lowest-lying electronic structure of LuI molecules

Abstract

CASSCF/MRCI calculations using Effective Core Potential (ECP) basis sets for both Lu and I atoms, have been performed for the first 22 electronic states in the representation (2s+1)Λ((±)) for the LuI molecule. This investigation included the corresponding 43 molecular states in the representation Ω((±)) when taking the spin-orbit coupling (SOC) in consideration. Calculated potential energy curves (PECs) have been displayed. Spectroscopic constants T(e), ω(e), ω(e)χ(e), B(e) and the internuclear distance R(e) have been calculated for the ground state and for the low-lying electronic states situated below 40,410 cm(-1) and for their corresponding components with SOC. The transition dipolar moments between states have been given at the minimum position R(e)=2.75 Å of the ground state X(1)Σ(+). The calculated set of singlet and triplet states provides a theoretical prediction for more than 19 yet unobserved electronic states.

Keywords: CASSCF/MRCI; Diatomic molecules; Electronic structure; Spectroscopic constants.