Quantum chemical calculation of the electronic spectrum of the B<inf>2</inf>H<inf>2</inf> radical. Comparison with spectra of related species

Abstract

The singlet and triplet electronic states of the B2H2 radical are calculated by means of the quantum chemical ab initio method. The spectrum is compared with those of related molecular and atomic species. It is found that there is a great similarity between the global structures of the spectra of B2H2 and O2. The nature of the binding in B2H2 is discussed in terms of the composition of the molecular orbitals and the molecular geometry dependence of their energy.