No abstract

The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1 Λ (+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance R e , the harmonic frequency ω e , the static dipole moment μ, the rotational constants B e , and the electronic transition energy with respect to the ground state T e have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.

Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrödinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1 Λ (+/−) of the molecule BaS with Davidson corrections. The harmonic frequency ωe, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.