Rydberg, valence, and ion-pair quintet states of O-2

摘要

We report an ab initio study of the quintet states of molecular oxygen. The calculations are carried out employing the multireference single and double excitation configuration interaction package. Potential energy curves of the six quintet valence states dissociating into ground state atoms and of the four quintet states dissociating to ion-pair atoms were computed. A number of bound quintet Rydberg series converging to the a(4)Pi(u) and b(4)Sigma(-)(g) states of the O-2(+) cation have been identified. (C) 2016 AIP Publishing LLC.