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Using the reactions O+H2 -> OH+H to explore the importance of the atomic quantu...
Rio, Carolina; Wang, Wenli; Brandão, JoãoHigh school students usually learn orbital and electronic configuration of atoms without paying attention to the importance of different quantum states raised from same electronic configuration. In this paper we show that the O + H2 reaction is a particular simple 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 (...
An important well studied atmospheric reaction, O (1D) + H2
Rio, Carolina; Brandão, João; 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 t...
Double-valued potential energy surface for H2O derived from accurate ab initio ...
Rio, Carolina; Brandão, JoãoIn a recent work we have been able to model the long-range interactions within the H2O molecule. Using these long-range energy terms, a complete potential energy surface has been obtained by fitting high-quality ab initio energies to a double-valued functional form in order to describe the crossing between the two lowest-potential-energy surfaces. The two diabatic surfaces are represented using the double many-...
Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphen...
Rio, CarolinaThe standard (p°=0.1 MPa) molar enthalpies of formation for 4-methylbiphenyl, 4,4′-dimethylbiphenyl and 4,4′-dimethyl-2,2′-bipyridine were derived from the standard molar enthalpies of combustion, in oxygen, at T=298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T=298.15 K, were measured by Calvet microcalorimetry. Theoretical calculations at the ab initi...
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