The low-lying electronic states of ScO<sub>2</sub> and ScO<sub>2</sub><sup>−</sup>: a computational study
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The low-lying electronic states of ScO<sub>2</sub> and ScO<sub>2</sub><sup>–</sup> were studied using the SAC-CI method. The lowest six doublet states (X<sup>2</sup>B<sub>2</sub>, 1<sup>2</sup>A<sub>1</sub>/2<sup>2</sup>A′, 2<sup>2</sup>A<sub>1</sub>, 1<sup>2</sup>A<sub>2</sub>, 1<sup>2</sup>B<sub>1</sub>/1<sup>2</sup>A<sup>″</sup>, and 2<sup>2</sup>B<sub>2</sub>) of ScO<sub>2</sub> and the valence-bound singlet/triplet states (X<sup>1</sup>A<sub>1</sub>, 2<sup>1</sup>A<sub>1</sub>/1<sup>3</sup>A<sub>1</sub>, 1<sup>1</sup>A<sub>2</sub>/1<sup>3</sup>A<sub>2</sub>, 1<sup>1</sup>B<sub>1</sub>/1<sup>3</sup>B<sub>1</sub>, 1<sup>1</sup>B<sub>2</sub>/1<sup>3</sup>B<sub>2</sub>, and 2<sup>1</sup>B<sub>2</sub>/2<sup>3</sup>B<sub>2</sub>) of ScO<sub>2</sub><sup>–</sup> were optimised, and the relative energies among these electronic states were obtained. The electron detachment energies from the X<sup>1</sup>A<sub>1</sub> state of ScO<sub>2</sub><sup>–</sup> to the lowest six doublet states of ScO<sub>2</sub> and from the 1<sup>3</sup>B<sub>2</sub> state of ScO<sub>2</sub><sup>–</sup> to the X<sup>2</sup>B<sub>2</sub> state of ScO<sub>2</sub> can be compared with the previous experimental photoelectron spectra of ScO<sub>2</sub><sup>–</sup>. The vertical excitation spectra of ScO<sub>2</sub> and ScO<sub>2</sub><sup>–</sup> were computed. The singlet/triplet dipole-bound states (<sup>1</sup>B<sub>2</sub>(DB)/<sup>3</sup>B<sub>2</sub>(DB)) of ScO<sub>2</sub><sup>–</sup> were found.
