title: Ab initio study of the lowest-lying electronic states of LuCl molecules.
abstract: 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+1)Λ((±)). Calculated potential energy curves (PECs) are also displayed. Spectroscopic constants including the harmonic vibrational wavenumber ω(e) (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((±)).
authors.affiliation: Multimaterials and Interfaces Laboratory, LMI, University of Claude Bernard Lyon-1, Claude Bertollet Bldg, 43 Bd of 11 November, 69622 Villeurbanne, France.
authors.forename: Y
authors.initials: Y
authors.lastname: Hamade
authors.forename: H
authors.initials: H
authors.lastname: Bazzi
authors.forename: J
authors.initials: J
authors.lastname: Sidawi
authors.forename: F
authors.initials: F
authors.lastname: Taher
authors.forename: Y
authors.initials: Y
authors.lastname: Monteil