The electronic and spin properties of excited Se-O2 intermediates

Abstract

Nonempirical calculations performed by various methods were used to estimate the structure and stability of Se-O2 intermediates containing active oxygen forms and reveal possible channels of their formation. The electronic and spin properties of ground and excited states of the SeOO (C s ) superoxocomplex, Se(O2) (C 2v) peroxocomplex, and SeO2 (C 2v) selenium dioxide were analyzed. Calculations revealed rules that governed changes in the spectral and spin properties of oxygen in the formation of such systems.