Ab initio investigation of the lowest 2A″ and 2A′ potential energy surfaces of the Kr− cationic system

High level ab initio RCCSD(T) calculations were used to explore the X ˜ 2A″ and A ˜ 2A′ potential energy surfaces stemming from the interaction of Kr(1S) with the O 2 + (X 2Πg) molecular cation. On both surfaces weakly bound Kr O 2 + complexes were found, namely Kr O 2 + ( X ˜ 2A″) and Kr O 2 + ( A ˜ 2B2), with De(D0) = 0.240 (0.223) and 0.135 (0.126) eV, respectively. Potential energy curves, slices of the X ˜ 2A″ and A ˜ 2A′ surfaces, are also presented.