Spectroscopic properties of Mo2− and Mo2+

Potential energy curves and spectroscopic constants for 30 electronic states of Mo2+ together with the ground states of Mo2− anion and Mo2 have been computed using the complete active space multiconfiguration self-consistent field (CASMCSCF) followed by the multireference singles + doubles configuration interaction (MRSDCI) calculations that included up to 44.4 million configurations. We have reported computed equilibrium distances (re), vibrational frequencies (ωe) and energy separations (Te). We have predicted several spectroscopic systems for Mo2+, which are yet to be observed and the electron affinity of Mo2.