The bondings and the potential energy curves of the ground states of the dioxygen anion species, O-2(2Πg) and O2-2(1Σ+g) are studied by the single and double excitation configuration interaction (SD-CI) and the symmetry adapted cluster (SAC)/SAC-CI methods. For O-2, the spectroscopic constants calculated by the SD-CI and SAC-CI methods are in reasonable agreement with experiment. For O2-2, we have found a metastable state in the potential curve, for which the SD-CI calculation gives an equilibrium distance of 1.64 Å and vibrational frequency of 615 cm-1, and the SAC/SAC-CI calculation gives 1.67 Å and 545 cm-1, respectively. The free O-2 and O2-2 molecules are compared with the superoxide and peroxide species adsorbed on an Ag surface, respectively.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry