A theoretical study of the BO2+ dication

Potential energy curves for twelve low-lying electronic states of the BO2+ dication have been calculated using internally contracted multireference MRCI, MRCI+Q and ACPF methods and the coupled-cluster RCCSD(T) approach. Spectroscopic constants and transition energies of BO2+ have been determined and the double ionization energy of BO has been estimated. The spin-orbit induced predissociation from the lowest vibrational levels of the electronic ground state of BO2+ has been predicted to be the most efficient decay route of the dication.