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.
Funding
The research leading to these results has received funding from the Ministerio de Economia y Competitividad under Contracts MTM2015-63914-P and ICMAT Severo Ochoa under SEV-2015-0554, and from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 734557.
History
School
Science
Department
Mathematical Sciences
Published in
Chaotic Modeling and Simulation
Volume
3
Pages
305 - 318
Citation
REVUELTA, F. ... et al, 2018. The geometry of transition states: How invariant manifolds determine reaction rates. Chaotic Modeling and Simulation, 3 (July 2018), pp.305-318.
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/
Publication date
2018
Notes
This paper appears here with the permission of the publisher. This paper was also presented at the 10th CHAOS Conference, 30 May - 2 June 2017, Barcelona, Spain.