Symmetry Breaking of B(2)N((−, 0, +)): An Aspect of the Electric Potential and Atomic Charges

In this study, the three forms of B(2)N((−, 0, +))—radical, anion and cation—have been compared in terms of electric potential and atomic charges, ESP, rather than the well-known cut of the potential energy surface (PES). We have realized that the double minimum of the BNB radical is related to the lack of the correct permutational symmetry of the wave function and charge distribution. The symmetry breaking (SB) for B(2)N((0, +)) exhibits energy barrier in the region of (5–150) cm(−1). The SB barrier goes through a dynamic change with no centrosymmetric form which depends on the wave function or charge distribution. In spite of [Formula: see text] exited state, the [Formula: see text] excited configuration contributes to the ground state ([Formula: see text] for forming radicals. The SB did not occur for the anion form (B(2)N((−))) in any electrostatic potential and charges distribution. Finally, we have modified the Columbic term of the Schrödinger equation to define the parameters “αα' and ββ'” in order to investigate the SBs subject.