NH3+N2O3 reaction. High level calculations

Morgon, N. H.; Souza, Aguinaldo Robinson de; Sambrano, JR

Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/8554

Title:

NH3+N2O3 reaction. High level calculations

Author(s):

Institution:

Universidade Estadual de Campinas (UNICAMP)
Universidade Estadual Paulista (UNESP)

ISSN:

0166-1280

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.

Issue Date:

14-Feb-2006

Citation:

Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 759, n. 1-3, p. 189-194, 2006.

Time Duration:

189-194

Publisher:

Elsevier B.V.

Keywords:

reaction of nitrosation
CBS-QB3 calculations
N2O3

Source:

http://dx.doi.org/10.1016/j.theochem.2005.08.036

URI:

Access Rights:

Acesso restrito

Type:

outro

Source:

http://repositorio.unesp.br/handle/11449/8554

Artigos, TCCs, Teses e Dissertações da Unesp

There are no files associated with this item.

Show full item record View Statistics