Gas phase dissociation of H2SO4: A computational study

S. Brutti, L. Bencivenni, V. Barbarossa, S. Sau, G. De Maria

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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.
Original languageEnglish
Pages (from-to)1292 - 1300
Number of pages9
JournalJournal of Chemical Thermodynamics
Issue number11
Publication statusPublished - Nov 2006


All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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