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The reaction mechanism of CH3O2 and HS was systematically investigated by density functional theory (DFT). Six singlet pathways and seven triplet ones are located on the potential surface (PES). The result indicates that the main products are CH3O and HSO both on the singlet and triplet PES, different from the CH3O2 + OH reaction. Moreover, deformation density (ρdef) and atoms in molecules (AIM) analyses...
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