Ab Initio Ci Study of the Electronic Structure and Spectrum of the Dibromide Ion A.b. Sannigrahi

The ground-state spectroscopic constants, vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the dibromide ion, Brc by the ab initio MRD CI method using a double-zeta Gaussian basis augmented with a set of diffuse p functions, together with an s and a set of p bond functions. For the sake of comparison, the ground-state spectroscopic constants of Brz have also been calculated. The calculated transition energies of Br; are in good agreement with experimental data.