1. Accurate computational determination of the binding energy of the SO3·H2O complex.
- Author
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Fliegl, Heike, Glöß, Andreas, Welz, Oliver, Olzmann, Matthias, and Klopper, Wim
- Subjects
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BINDING energy , *CHEMICAL reactions , *METALLIC composites , *FORCE & energy , *ATOMS , *NUCLEAR energy - Abstract
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±1.0 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=-ΔH1a0(0 K)=7.7±0.5 kcal/mol and ΔH1a0(298 K)=-8.3±1.0 kcal/mol. [ABSTRACT FROM AUTHOR]
- Published
- 2006
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