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

Abstract

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 a 1Δ g –X 3Σ g −, b 1Σ g +–a 1Δ g , c 1Σ u −–a 1Δ g , A 3Σ u +–X 3Σ g − of the complexes are calculated and changes in their intensities at different geometric configurations of the complex are revealed.