Induction of radiative forbidden transitions in an oxygen molecule in O2–H2O collision complexes

详细

By the DFT/B3LYP method the equilibrium structures of oxygen complexes with water are calculated in various geometric conformations with symmetries C_2v and C_s. By the MRCI/CASSCF method potential energy surface cross-sections of the ^1.3[O₂–H₂O] complexation reaction are constructed. With taking into account the spin-orbit coupling, the forbidden transition moments a¹Δ_g–X³Σ_g⁻, b¹Σ_g⁺–a¹Δ_g, c¹Σ_u⁻–a¹Δ_g, A³Σ_u⁺–X³Σ_g⁻ of the complexes are calculated and changes in their intensities at different geometric configurations of the complex are revealed.