Spectroscopic constants and potential energy curves of Bi2 and Bi−2

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Abstract
We compute the spectroscopic constants of 26 electronic states of Bi2 and six electronic states of Bi−2. In addition, the potential energy curves of electronic states of Bi2 dissociating into Bi(4S)+Bi(4S), Bi(4S)+Bi(2D), Bi(4S)+Bi(2P), Bi(2D)+Bi(2D), and Bi(4S)+Bi(4P) limits are computed. We use a complete active space multiconfiguration self‐consistent field (CAS‐MCSCF) followed by first‐order configuration interaction (FOCI) and second‐order configuration interaction (SOCI) methods. In addition, the spin–orbit effects are included through the relativistic configuration interaction (RCI) method. Our computed spectroscopic properties facilitate the assignment of recently observed negative ion photodetachment spectra as well as the electronic spectra accumulated up to now. The observed lifetime and transition moment dependence on internuclear distance are also explained based on computed potential energy curves.