Following the streambed reaction on potential-energy surfaces: a new robust method
β Scribed by Wolfgang Quapp; Michael Hirsch; Dietmar Heidrich
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 287 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
A quasxlassical traJectory study of the thcrmoneutral isotopic o\ygcn exchange reaction was made usmg a recently rcported potentnl cncrgy surface for the ground state of ozone. The calcubtcd macroscopic rPlc constsnls show an Improvcmcnt over the previous quasiclassical results when compared Hilth t
Knowledge of the location of saddle points is crucial to the study the chemical reactivity. Using a path following method defined in a reduced potential energy surface, and starting at either the reactant or product region, we propose an algorithm that locates the corresponding saddle point. The red