Ab Initio MO Investigation of the Gas-Phase Reaction SO₃ + H₂O → H₂SO₄
Ab initio molecular orbital theory has been used to study the association reaction of SO₃ with H₂O to form H₂SO₄. The calculated structure and properties of H₂SO₄ agree very well with experimental results. A large barriers is found for the formation of the acid from the H₂SO₃ adduct. Implications of these results for heteromolecular nucleation are discussed.
T. S. Chen and P. L. Plummer, "Ab Initio MO Investigation of the Gas-Phase Reaction SO₃ + H₂O → H₂SO₄," Journal of Physical Chemistry, American Chemical Society (ACS), Jan 1985.
The definitive version is available at https://doi.org/10.1021/j100263a023
Mechanical and Aerospace Engineering
Article - Journal
© 1985 American Chemical Society (ACS), All rights reserved.