Morgon, N. H.Souza, Aguinaldo Robinson de [UNESP]Sambrano, JR2014-05-202014-05-202006-02-14Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 759, n. 1-3, p. 189-194, 2006.0166-1280http://hdl.handle.net/11449/8554We 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.189-194engreaction of nitrosationCBS-QB3 calculationsN2O3Artigo10.1016/j.theochem.2005.08.036WOS:000236096400026Acesso restrito41675140509388216284168579617066