Abstract: Reaction mechanisms of SO₂ with O₃ and H₂O₂ were investigated using quantum chemistry ab initio methods. Structures of all reactants, products, and transition states were optimized at the B3LYP/6-311G+(3df,2p) level, and energy calculations were made at the G2M level. SO₂ reactions with O₃ and H₂O₂ occurred by O-abstraction and OH-abstraction by SO₂, respectively, at length forming SO₃+O₂ (³Σ_g⁻) and H₂SO₄. For SO₂+O₃ reactions the barrier height was predicted to be 9.68 kcal/mol with a rate constant of 3.61×10⁻²³ cm³/(molecule·s) at 300 K, which is below the experimental upper limit. The rate constant predicted for this reaction accords well with the one provided by National Institute for Standards and Technology (NIST) in 250~500 K. For SO₂+H₂O₂ reactions the barrier height was predicted to be 62.39 kcal/mol with a rate constant of 2.48×10⁻⁶¹ cm³/(molecule·s) at 300 K.

Key words: Sulfur dioxide, Ozone, Hydrogen peroxide, Reaction mechanism, Rate constant, Quantum chemistry

Please provide your name, email address and a comment

Your Name: Affili: E-Mail Address:

Comment (Please comment in English):


Verification Code(click to change a pic):