ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The ground 2A‘ and excited 4A' surfaces for the reaction of NH2 (X 2B1) with O (X 3P), have been characterized by calculating energies, geometries, and frequencies for all important stationary points connecting reactants and products. The Gaussian 2 methodology was used for all calculations with further refinement for transition state properties made by calculating energies using QCISD/6–311G(d,p) geometries and frequencies. The results predict that, on the 2A‘ surface, an H2NO intermediate is formed which is 87.6 kcal/mol below the separated NH2+O reactants. This intermediate may either fragment to form H+HNO or H2+NO, or undergo a 1,2 hydrogen shift to form trans-HNOH. This second intermediate may dissociate to either NH+OH or H+HNO, or isomerize to cis-HNOH which, in turn, may dissociate into the same products. The abstraction reaction NH2+O→NH+OH was found to have a transition state 6.7 kcal/mol above the energy of the separated reactants.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.467828
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