Structural, Energetic and Reactivity Predictions for Mono-Sulphur Oxides Radicals and Anions
DescriptionThis proposal work is to obtain a consistent and reliable set of thermochemical properties such as heats of formation, proton affinities, electron affinities and bond dissociation energies for mono-sulfur oxides radicals and anions (H2SO4, HSO4/ HSO4 and SO4/SO4/SO42) at the coupled cluster level with the correlation energy extrapolated to complete basis set limit. Through the rigorous consistency checking in the thermochemical cycles, we aim at predicting the heat of formation for SO42 di-anion, whose experimental value is not known precisely. We also explore the potential energy surfaces of different spin states and electronic structures of SO4/SO4 and obtain the relevant energetics at the coupled cluster and multi-reference configuration interaction levels. We then examine the singlet and triplet decomposition mechanisms of SO4 -> O2 + SO2 and SO4 -> O + SO3 so as to understand the reaction mechanisms and energetics between gaseous SO2/SO3 and oxygen.
|Effective start/end date||1/05/11 → 31/10/13|