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+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.

Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF− (Ae = Be–Ba) and isoelectronic EF (E = B–Tl) and the particular role of d orbitals in covalent interactions of heavier alkaline-earth atoms

“…Table 4 shows the calculated electric dipole moments of the molecules in comparison with previous work. 61 The agreement between the calculated and experimental values is quite good. The experimental value for BF has a rather large uncertainty, because the experimental setup is difficult and it has been suggested that the experimental value is underestimated.…”

“…The dipole moment of BF has been calculated before and the inverse polarity B→F has been discussed using VB and MO methods. 61 a , i , k The studies underline the particular role of the lone pair MO at beryllium, which yields a large atomic contribution to the dipole moment. This becomes obvious from the shape of the Laplacian distribution of BF in Fig.…”