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Type: Artigo de periódico
Title: NH3+N2O3 reaction. High level calculations
Author: Morgon, NH
De Souza, AR
Sambrano, JR
Abstract: 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.
Subject: reaction of nitrosation
CBS-QB3 calculations
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2005.08.036
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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