Accurate computational determination of the binding energy of the SO3∙H2O complex

Reliable thermochemical data for the reaction SO3+H2O⇔SO3∙H2O (1a) are of crucial importance for an adequate modeling of the homogeneous H2SO4 formation in the atmosphere. We report on high-level quantum chemical calculations to predict the binding energy of the SO3∙H2O complex. The electronic bindi...

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Published in:The Journal of chemical physics 2006-08, Vol.125 (5)
Main Authors: Fliegl, Heike, Glöß, Andreas, Welz, Oliver, Olzmann, Matthias, Klopper, Wim
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creator Fliegl, Heike
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description Reliable thermochemical data for the reaction SO3+H2O⇔SO3∙H2O (1a) are of crucial importance for an adequate modeling of the homogeneous H2SO4 formation in the atmosphere. We report on high-level quantum chemical calculations to predict the binding energy of the SO3∙H2O complex. The electronic binding energy is accurately computed to De=40.9±1.0kJ∕mol=9.8±0.2kcal∕mol. By using harmonic frequencies from density functional theory calculations (B3LYP/cc-pVTZ and TPSS/def2-TZVP), zero-point and thermal energies were calculated. From these data, we estimate D0=−ΔH1a0(0K)=7.7±0.5kcal∕mol and ΔH1a0(298K)=−8.3±1.0kcal∕mol.
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title Accurate computational determination of the binding energy of the SO3∙H2O complex
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