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J Chem Phys. 2006 Aug 7;125(5):054312.

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

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  • 1Center for Functional Nanostructures (CFN) and Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe (TH), D-76128 Karlsruhe, Germany.


Reliable thermochemical data for the reaction SO3 + H2O<-->SO3 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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