Chemical Physics Letters, Vol.484, No.4-6, 165-167, 2010
Ab initio investigation of the lowest (X)over-tilde (2)A'' and (A)over-tilde (2)A' potential energy surfaces of the Kr-O-2(+) cationic system
High level ab initio RCCSD(T) calculations were used to explore the (X) over tilde (2)A '' and (A) over tilde (2)A' potential energy surfaces stemming from the interaction of Kr(S-1) with the O-2(+) (X (2)Pi(g)) molecular cation. On both surfaces weakly bound KrO2+ complexes were found, namely KrO2+((X) over tilde (2)A '') and KrO2+((A) over tilde B-2(2)), with D-e(D-0) = 0.240 (0.223) and 0.135 (0.126) eV, respectively. Potential energy curves, slices of the (X) over tilde (2)A '' and (A) over tilde (2)A' surfaces, are also presented. (C) 2009 Elsevier B.V. All rights reserved.