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The geometry of transition states: How invariant manifolds determine reaction rates

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journal contribution
posted on 09.05.2018 by F. Revuelta, Thomas Bartsch, R.M. Benito, F. Borondo
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.

Publisher

© CMSIM

Version

VoR (Version of Record)

Publisher statement

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.

ISSN

2241-0503

Publisher version

Language

en

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