Analytical Potential Energy Surface and Kinetics of the NH 3 + H → NH 2 + H 2 Hydrogen Abstraction and the Ammonia Inversion Reactions
✍ Scribed by Espinosa-Garcia, J.; Corchado, J. C.
- Book ID
- 126018244
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 578 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
To provide a potential energy surface (PES) for a three-dimensional vibrational model of the dissociation dynamics of ammonia in the A state, accurate MRD-CI computations were carried out for a wide range of displacements in the out-of-plane and in-plane bending coordinates along the H-NH2 dissociat
The earlier developed diatomics-in-molecules DIM model structure for ammonia is used to design a model potential energy surface describing the hydrogen ãbstraction from H᎐NH in the A state. The adequate model representation of the 2 dissociation process serves to illustrate that even a DIM model of
Ab initio calculations ~vc the equilibrium stn~cturc 01 the ammonia dimcr czuion as a complcn between the ammonium ion (N;if ) and the aminyl radical (NH2). Dissocialion energies of this calion are e~~lua~cd IO be about 1.0 and 1.7 CV [or the wo signiticant channels inlo NH; +NH, and NH, +NH;. respe
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