A quantum model of restricted vibrational energy flow on the way to the transition state in unimolecular reactions
β Scribed by Leitner, David M.; Gruebele, Martin
- Book ID
- 120406452
- Publisher
- Taylor and Francis Group
- Year
- 2008
- Tongue
- English
- Weight
- 726 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
A typographical error has been found in our article above: Equation (26) should read ds .
As we haVe previously pointed out], the position of the Transition State along the reaction coordinate is a matter of controversy among workers in the field of nucleophilic addition reactions to carbonyl compounds. Some authors claim that the transition state is always "Reactant-like" whatever may b