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

Revuelta Peña, Fabio and Benito Zafrilla, Rosa Maria and Bartsch, Thomas and Borondo Rodríguez, Florentino (2017). The geometry of transition states: How invariant manifolds determine reaction rates. In: "10th Chaotic Modelling and Simulation International Conference", 30/05/2017-02/06/2017, Barcelona, España. p. 14.

Description

Title: The geometry of transition states: How invariant manifolds determine reaction rates
Author/s:
  • Revuelta Peña, Fabio
  • Benito Zafrilla, Rosa Maria
  • Bartsch, Thomas
  • Borondo Rodríguez, Florentino
Item Type: Presentation at Congress or Conference (Article)
Event Title: 10th Chaotic Modelling and Simulation International Conference
Event Dates: 30/05/2017-02/06/2017
Event Location: Barcelona, España
Title of Book: Chaos 2017 Proceedings
Título de Revista/Publicación: CHAOS 2017 - Proceedings 10 th Chaotic Modeling and Simulation International Conference
Date: June 2017
ISSN: 0000-0000
Subjects:
Freetext Keywords: transition state theory; invariant manifolds; Langevin; friction; whitenoise; colored noise; memory; correlation; molecular systems; rates
Faculty: E.T.S. de Ingeniería Agronómica, Alimentaria y de Biosistemas (UPM)
Department: Ingeniería Agroforestal
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

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 wil discuss which kind of objects determine the reaction dynamics in the presence of dilute, dense and condensed phase baths.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainMTM2015-63914-PUnspecifiedUnspecifiedCaos clásico y cuántico en sistemas dinámicos y complejidad
Government of SpainSEV-2015-0554UnspecifiedUnspecifiedUnspecified
Horizon 2020734557TraXLOUGHBOROUGH UNIVERSITYStability and Transitions in Physical Processes

More information

Item ID: 66027
DC Identifier: https://oa.upm.es/66027/
OAI Identifier: oai:oa.upm.es:66027
Official URL: https://onedrive.live.com/?authkey=%21AAz4D5X%2D%2Di%2DVOVs&cid=CB6060F40BD0FF92&id=CB6060F40BD0FF92%211336&parId=CB6060F40BD0FF92%211333&o=OneUp
Deposited by: Memoria Investigacion
Deposited on: 26 Apr 2021 07:26
Last Modified: 26 Apr 2021 07:26
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