Abstract
Abstract The gas-phase hydrolysis of SO 3 in the presence of one water molecule, two water molecules, and nitric acid is investigated utilizing high level quantum chemical methods and transition state theory. The calculated results demonstrate that nitric acid exerts a strong catalytic role in the hydrolysis of SO 3 because the activated barrier of hydrolysis of SO 3 with the assistance of nitric acid is reduced to about 3.7 kcal/mol, which is about 20 kcal/mol lower than that of the SO 3 reaction with water relative to the respective pre-reactive complex.
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