NH3+N2O3 reaction. High level calculations
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Elsevier B.V.
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We have undertaken a comprehensive study of the NH3 + N2O3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH(3) - N2O3 -> 2N(2) - 3H(2)O with Delta H-r= - 170.08 kcal/mol N-2. (c) 2005 Elsevier B.V. All rights reserved.
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reaction of nitrosation, CBS-QB3 calculations, N2O3
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Inglês
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Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 759, n. 1-3, p. 189-194, 2006.
