Urvayev D.G., Kobzev G.I.
INTERMEDIATES IN THE GAS PHASE REACTION SC + O₂: QUANTUM CHEMICAL STUDY ^{[№ 10 ' 2013]}
CASSCF and DFT methods investigated intermediates of the reaction of gas-phase oxidation of scandium atoms with molecular oxygen . Identified previously unknown electronically excited states dioxide OScO and peroxo scandium Sc (O₂). It is shown that among the calculated states of intermediate Sc (O₂), the excited state with an excitation energy of 3,16–3,46 eV can be attributed to Superoxocomplexes remaining, with an excitation energy of less than 3,0 eV to peroxo. Detailed calculations by MCQDPT2 as amended by the spin-orbit coupling (SOC) and the superposition of the basis set error (BSSE) suggest the possibility of formation of the van der Waals complex Sc-O₂ with the dissociation energy of 26,4 cm^–1.