The structure, energetics and harmonic vibrations of B3N

Abstract

The structure, energetics and harmonic vibrations of B3N have been computed at a correlated ab initio level. The lowest potential energy structure found exhibits a linear BBNB arrangement, being followed by a D3h structure separated by about 60 kJ/mol. C2v and linear BBBN configurations are still higher in energy so that they are located above triplet minimum-energy structures. The predicted IR lines only partly match the available observed matrix data.