The decomposition of gaseous sulfuric acid has been investigated computationally. In particular the role of the hydrated gaseous coordination adducts of SO3(g) and H2SO4(g) in the (dissociation + decomposition) process has been evaluated. A first principles study of the gaseous coordination complexes SO3(H2O)n(n = 1 to 3) and H2SO4(H2O)m(m = 1 to 2) has been carried out deriving equilibrium ground state structures, vibrational frequencies and energetic stabilities by the Moller-Plesset perturbation approximation. These results have been used to derive the enthalpy of formation at 0 K and the Gibbs energy functions of these molecules. A new thermodynamic modeling of the decomposition of H2SO4(g) has been therefore performed considering the effect of temperature, pressure and initial composition of the gas (hydration conditions). © 2006 Elsevier Ltd. All rights reserved.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
Brutti, S., Bencivenni, L., Barbarossa, V., Sau, S., & Maria, G. D. (2006). Gas phase dissociation of H2SO4: A computational study. Journal of Chemical Thermodynamics, 38(11), 1292 - 1300. https://doi.org/10.1016/j.jct.2006.02.009