The low-lying electronic states of ScO2 and ScO2 −: a computational study

Abstract

The low-lying electronic states of ScO2 and ScO2 – were studied using the SAC-CI method. The lowest six doublet states (X2B2, 12A1/22A′, 22A1, 12A2, 12B1/12A″, and 22B2) of ScO2 and the valence-bound singlet/triplet states (X1A1, 21A1/13A1, 11A2/13A2, 11B1/13B1, 11B2/13B2, and 21B2/23B2) of ScO2 – were optimised, and the relative energies among these electronic states were obtained. The electron detachment energies from the X1A1 state of ScO2 – to the lowest six doublet states of ScO2 and from the 13B2 state of ScO2 – to the X2B2 state of ScO2 can be compared with the previous experimental photoelectron spectra of ScO2 –. The vertical excitation spectra of ScO2 and ScO2 – were computed. The singlet/triplet dipole-bound states (1B2(DB)/3B2(DB)) of ScO2 – were found.