A calculated (KrO2)+ ground-state potential energy surface

Configuration interaction calculations have been undertaken in a basis of a thousand projected-valence-bond state functions for 1400 points of the (KrO2)+ ground-state potential energy surface. The calculations involve an l-dependent pseudo-potential for Kr and resort to diagonal corrections of the Hamiltonian matrix prior to CI. The computed dissociation energy (0.13 eV) is smaller than the inferred from photodissociation data (0.33 eV) and the potential surface differs in many respects from the previous empirical ones