Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Abstract

The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) 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 Re, the harmonic frequency ωe, the static dipole moment μ, the rotational constants Be, and the electronic transition energy with respect to the ground state Te 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.

Keywords

• ab initio calculation
• dipole moments
• electronic structure
• potential energy curves
• spectroscopic constants