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- Caderno de aulas práticas Química Geral e Inorgânica 2018-2019Publication . Wang, Wenli; Rio, CarolinaSebenta das Aulas Laboratoriais para disciplina de "Química Geral e Inorgânica" do ano lectivo 2018-2019
- Sebenta Prática IQF 2020-2021Publication . Rio, Carolina; Wang, WenliComponente Prática da disciplina de Introdução à Química Física do curso de Mestrado Integrado em Ciências Farmacêuticas
- 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.
- Quasiclassical study of a termolecular reaction: a more detailed description of the HO2 collisional stabilization processPublication . Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, CarolinaWe present detailed studies of the collisional stabilization of the HO*2 radical in a mixture of hydrogen atoms and oxygen molecules using molecular dynamic studies and accurate potential energy surfaces. Following previous work on this process's global temperature and pressure dependencies, we analyze each collider's role and estimate specific rate constants and their temperature dependence.
- Caderno de aulas práticas Química Geral e Inorgânica 2020-2021Publication . Wang, Wenli; Rio, CarolinaSebenta das Aulas Laboratoriais para disciplina de "Química Geral e Inorgânica" do ano lectivo 2020-2021
- 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.
- Caderno de aulas práticas Química Geral e Inorgânica 2019-2020Publication . Wang, Wenli; Rio, CarolinaSebenta das Aulas Laboratoriais para disciplina de "Química Geral e Inorgânica" do ano lectivo 2019-2020
- Sebenta Prática IQF 2021-2022Publication . Rio, Carolina; Wang, WenliComponente Prática da disciplina de Introdução à Química Física do curso de Mestrado Integrado em Ciências Farmacêuticas