The geometry of transition states: How invariant manifolds determine reaction rates
journal contributionposted on 09.05.2018 by F. Revuelta, Thomas Bartsch, R.M. Benito, F. Borondo
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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.
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.
- Mathematical Sciences