Ab initio based potential energy surface and kinetics study of the OH+ NH3 hydrogen abstraction reaction
M Monge-Palacios, C Rangel… - The Journal of Chemical …, 2013 - pubs.aip.org
A full-dimensional analytical potential energy surface (PES) for the OH+ NH 3→ H 2 O+ NH
2 gas-phase reaction was developed based exclusively on high-level ab initio calculations.
This reaction presents a very complicated shape with wells along the reaction path. Using a
wide spectrum of properties of the reactive system (equilibrium geometries, vibrational
frequencies, and relative energies of the stationary points, topology of the reaction path, and
points on the reaction swath) as reference, the resulting analytical PES reproduces …
2 gas-phase reaction was developed based exclusively on high-level ab initio calculations.
This reaction presents a very complicated shape with wells along the reaction path. Using a
wide spectrum of properties of the reactive system (equilibrium geometries, vibrational
frequencies, and relative energies of the stationary points, topology of the reaction path, and
points on the reaction swath) as reference, the resulting analytical PES reproduces …
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