The geometry of transition states: How invariant manifolds determine reaction rates
F. Revuelta
Thomas Bartsch
R.M. Benito
F. Borondo
2134/32868
https://repository.lboro.ac.uk/articles/journal_contribution/The_geometry_of_transition_states_How_invariant_manifolds_determine_reaction_rates/9386489
Over the last years, a new geometrical perspective on transition state theory has been developed that provides a deeper insight on the reaction mechanisms of chemical systems. This new methodology is based on the identification of the invariant structures that organize the dynamics at the top of the energetic barrier that separates reactants and products. Moreover, it has allowed to solve, or at least circumvent, the recrossing-free problem in rate calculations. In this paper, we will discuss which kind of objects determine the reaction dynamics in the presence of dilute, dense and condensed phase baths.
2018-05-09 08:10:24
Transition state theory
Invariant manifolds
Langevin
Friction
White noise
Colored noise
Memory
Correlation
Molecular systems
Rates
Mathematical Sciences not elsewhere classified