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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Scandium dioxide
• ScO₂
• ScO₂⁻ anion
• electronic states
• electron detachment energies

Acknowledgements

The author thanks to National Centre for High-performance Computing (NCHC) for providing computational and storage resources.

Disclosure statement

No potential conflict of interest was reported by the author(s).