Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum

Abstract

Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion (SbO) employing a variety of ab initio methods. Both large-core and small-core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SbO is determined to be the 1A1 state, with the ã 3B1 state, calculated to be ~48 kcal mole?1 (2.1 eV) higher in energy. Further calculations were performed on the 2A1, Ã 2B2, and 2A2 states of SbO2 with the aim to simulating the photodetachment spectrum of SbO. Potential energy functions (PEFs) of the 1A1 state of SbO and the 2A1, Ã 2B2, and 2A2 states of SbO2 were computed at the complete-active-space self-consistent-field multireference internally contracted configuration interaction level with basis sets of augmented correlation-consistent polarized valence quadruple-zeta quality. Anharmonic vibrational wave functions obtained from these PEFs were used to compute Franck-Condon factors between the 1A1 state of SbO and the 2A1, Ã 2B2, and 2A2 states of SbO2, which were then used to simulate the photodetachment spectrum of SbO, which is yet to be recorded experimentally.

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ORCID for John M. Dyke: orcid.org/0000-0002-9808-303X

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