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- An important well studied atmospheric reaction, O (1D) + H2Publication . Rio, Carolina; Brandão, J.; Wang, WenliAmong the chemical reactions in atmosphere, the reaction of an excited oxygen atom, O (View the MathML source), with ground state molecular hydrogen, H2 (View the MathML source), has been one of the most studied both experimentally and theoretically. To describe this reaction, various potential energy surfaces have been calibrated and their dynamics has been studied using quantum mechanical and quasiclassical trajectory methods. The theoretical results have shown to be in good agreement with experiment. The main uncertainties arise in the low temperature rate constants and in the isotopic branching ratio when reacting with HD.
- Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESsPublication . Rio, Carolina; Wang, Wenli; Brandão, J.Here we present dynamical calculations for the O + OH and H + O2 reactions on modified Double Many-Body Expansion DMBE IV potentials. The modifications were carried out to yield spectroscopy accuracy. Our results show that the dynamical behaviour of the original DMBE IV potential has not been changed.
- Using the reactions O+H2 → OH+H to explore the importance of the atomic quantum states on chemical kinetics and reaction dynamicsPublication . Rio, Carolina; Brandão, J.; Wang, WenliThe O + H2 reaction is a particular example to alert the importance of a clear definition of the quantum state of an atom when referring to a chemical reaction. In its ground state, O (3P), the oxygen atom reacts with H2 through an energy barrier with small rate constant. In contrast, when the oxygen atom is in its first excited state, O (1D), the reaction O + H2 occurs without energy barrier and the rate constant is seven orders of magnitude higher. The dynamic behaviour of this reaction depends also on the quantum state of the oxygen atom.
- The ground state water molecule and the reactions O(1D) + H2/D2/HD and H + OD that occur in this systemPublication . Rio, Carolina; Brandão, J.; Wang, WenliDue to their importance in atmospheric and combustion chemistry, the reactions of O(1D) with H2 and its isotopic variants HD and D2 have been subject of several theoret- ical1, 2 and experimental2, 3 studies.
- Isotopic effect in the O(1D) + DH reaction and H + OD <- > OH + D equilibrium.Publication . Rio, Carolina; Brandão, J.; Wang, WenliIn this work a recent double-valued potential energy surface for water molecule [1] is used in order to study the isotopic effect in O(1D) + DH reaction, by using quasiclassical trajectory calculations (QCT).