The theoretical electronic structure of the LuF molecule is investigated, using the Complete Active-Space SelfConsistent Field CASSCF and the MultiReference Configuration Interaction MRCI methods. These methods are performed for 26 electronic states in the representation 2s+1 L (+/-) , neglecting spin-orbit effects. Spectroscopic constants including the harmonic vibrational wave number ue (cm -1 ), the relative electronic energy Te (cm -1 ) referred to the ground state and the equilibrium internuclear distance Re (Å ) are predicted for all the singlet and triplet electronic states situated below 50 000 cm -1 . Calculated potential energy curves are also reported.PACS No: 31.15.Ar Résumé : Nous avons fait une étude théorique de la structure électronique de la molécule LuF en utilisant la méthode du champ self-consistent dans un espace actif complet d'états (CASSCF) et la méthode d'interaction multi-référence entre configurations. Ces méthodes ont été utilisées pour 26 états électroniques dans la représentation 2s+1 L (+/-) (négligeant les effets spin-orbite). Nous présentons les courbes d'énergie calculées. Nous pouvons prédire les constantes spectroscopiques, incluant le nombre d'onde de vibration harmonique u e (cm -1 ), l'énergie électronique relative T e par rapport au fondamental et la distance d'équilibre internucléaire R e (Å ) et ce pour tous les états singlets et triplets situés sous les 50 000 cm -1 .[Traduit par la Rédaction]

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 2sϩ1 ⌳ (neglecting spin-orbit effects). Calculated potential energy curves are displayed. Spectroscopic constants including the harmonic vibrational wave number 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.

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Our investigation is devoted to the theoretical study of the low-lying electronic structure of the LaCl molecule by using ab initio quantum methods. We are concerned with several methods such as the complete active space-self consistent field (CAS-SCF) and the multi reference of configuration interaction (MRCI + Q) methods. These methods are applied for the purpose of drawing the potential energy curves (PECs) and calculating the molecular spectroscopic constants for a given number of electronic states of singlet and triplet multiplicity. We count 26 Λ electronic states located below 24,000 cm neglecting the spin-orbit effects and 47 Ω components taken into consideration these effects. Our calculations are performed via the quantum ab initio package MOLPRO (Werner and Knowles 2000). Graphical Abstract A new set of low-lying electronic states on the theoretical energetic level diagram for the LaCl molecule among the first four lanthanum monhalides.

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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((±)).