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

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

Reliable thermochemical data for the reaction SO3 + H2OSO3 x 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 x H2O complex. The electronic...

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Veröffentlicht in:The Journal of chemical physics 2006-08, Vol.125 (5), p.054312-054312
Hauptverfasser: Fliegl, Heike, Glöss, Andreas, Welz, Oliver, Olzmann, Matthias, Klopper, Wim
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container_title The Journal of chemical physics
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creator Fliegl, Heike
Glöss, Andreas
Welz, Oliver
Olzmann, Matthias
Klopper, Wim
description Reliable thermochemical data for the reaction SO3 + H2OSO3 x 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 x H2O complex. The electronic binding energy is accurately computed to De = 40.9+/-1.0 kJ/mol = 9.8+/-0.2 kcal/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 = -Delta H(1a)0(0 K) = 7.7+/-0.5 kcal/mol and Delta H(1a)0(298 K) = -8.3+/-1.0 kcal/mol.
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title Accurate computational determination of the binding energy of the SO3 x H2O complex
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