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DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O 2 )) and photochemical dissociation of selenium dioxide with the formation of singlet oxygen. The cross-sections of potential energy surfaces of SeO 2 , Se(O 2 ), and SeOO are constructed and the terms of their ground and excited states are analyzed at the SeOO dissociation limit with regard to spin-orbital interaction. Possible formation channels of 1 О 2 ( 1 Δ g , 1 ) g + ∑ reactive oxygen species during the decay of the excited states of selenium oxocomplexes are revealed. The effect of the spin-orbit interaction on the character of electronic spectrum transitions and zero field splitting in oxygen is estimated.

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