Structure and analytical potential energy function for the ground state of the BCx(x=0, –1)

Abstract

In this paper, the electronic states of the ground states and dissociation limits of BC and BC− are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC− are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell–Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeχe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.