Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of BH2

Abstract

The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH2 in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.