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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2014-01, Vol.118, p.1129-1134
• Main Authors: Assaf, J., Taher, F., Magnier, S.
• Format: Article
• Language: English
• Subjects: CASSCF/MRCI; Diatomic molecules; Electronic structure; Spectroscopic constants
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2013.09.099

[Display omitted] •22 Theoretical electronic states of LuI are predicted.•The spin orbit coupling is calculated for 43 components.•An assumption is given for the unidentified observed systems.•Spectroscopic constants and PECs are obtained. 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+1Λ(±) 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 Te, ωe, ωeχe, Be and the internuclear distance Re have been calculated for the ground state and for the low-lying electronic states situated below 40,410cm−1 and for their corresponding components with SOC. The transition dipolar moments between states have been given at the minimum position Re=2.75Å of the ground state X1Σ+. The calculated set of singlet and triplet states provides a theoretical prediction for more than 19 yet unobserved electronic states.