Ricerc@Sapienza

Dynamics in Hydrogen?Atom?Transfer (HAT) reactions. The HAT reactions of SO2.+ with H2O and CH4 lead to the formation of the HSO2+ with different trend by increasing the internal energy of SO2.+: the yield of the product decreases in the case of H2O, whereas it firstly decreases and then increases in the reaction with CH4. DFT and Variational?Transition?State?Theory calculations reproduce both pathways unraveling the peculiar nature of their different reaction efficiency. For more details see the Full Paper by A. Cartoni, M. Satta et al. on page?6772?ff.