Symmetry Breaking of B2N((-, 0, +)): An Aspect of the Electric Potential and Atomic Charges.

In this study, the three forms of B2N((-, 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 B2N((0, +)) exhibits energy barrier in the region of (5-150) cm(-1).