Electron Affinity of 0- and Diabatic CaO(g) Integer Charge Potential Curves

A ligand field, integer-charge ionic model for the electronic structure of diatomic CaO(g) provides a basis for an empirical deperturbation of the lowest lying 1 Σ + electronic states to their diabatic doubly charged (Ca 2+ O 2− ) and singly charged ionic (Ca + O − ) potentials. The deperturbed doubly charged and lowest singly charged potentials cross at r CA−O =2.16 (1) A at an energy 10400 (100) cm −1 above ν=0 of the experimentally observed X 1 Σ + ground state. The interaction matrix elements between the three lowest interacting 1 Σ + states have been determined as functions of r Ca−O