The Interactions of Sulfur Trioxide with Water Clusters

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Jean Standard

Mentor Department



Sulfur trioxide (SO3) is an intermediate that is formed during the overall conversion of sulfur dioxide (SO2) and water (H2O) into sulfuric acid (H2SO4). SO3 was placed in close proximity to water clusters varying in size from eight to twelve molecules of H2O per cluster in order to obtain more useful data that can be used to prevent the formation of acid rain. The main purpose for this project was to look at the interactions of SO3 with water clusters in order to obtain more data on other possible reactions that could occur besides the formation of H2SO4. The results obtained have shown expected complexes to form (i.e. H2O-SO3, H2SO4, [H3O]+, and [HSO4]-) as well as some rather fascinating compounds that were not expected to form (i.e. SO2, H2O2, HSO2-OOH, HO-SO-OOH, etc.). Transition states for these complexes were also found. Quantum mechanical calculations using the Gaussian software program were performed in order to obtain the complexes formed from the SO3 and H2O interactions. The level of theory used for these calculations was B3LYP and the basis set used for the calculations of the stable structures and transition states was 6-31G(d). These calculations also were used to obtain bond lengths, angles, and binding energies of the stable structures as well as activation energies for the transition states.



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