Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
The Geometry of Transition States
Year:2017
Research Areas
  • Physics chemical and mathematical
Information
Abstract
In this talk we will present a time-dependent version of TST based on the identification of the phase space objects that act as separatrices for chemical reactivity. These structures, which are invariant manifolds, are attached to the transition state trajectory, a very particular trajectory that remains randomly moving or jiggling in the vicinity of the barrier top for all times. As we will demonstrate, our procedure is able to identify reactive trajectories uniquely and compute reaction rates without any numerical simulation. The accuracy of our calculations is demonstrated by adequately computing rates in chemical systems under the action of Markovian and non-Markovian friction, whose dynamics is described using the Langevin Equation and the Generalized Langevin Equation, respectively.
International
Si
Congress
10th Chaotic Modeling and Simulation International Conference (CHAOS 2017) [http://www.cmsim.org/chaos2017.html]
960
Place
Barcelona (Spain)
Reviewers
Si
ISBN/ISSN
978-618-5180-21-8
Start Date
30/05/2017
End Date
02/06/2017
From page
106
To page
106
CHAOS 2017 - 10th Chaotic Modeling and Simulation International Conference - Book of Abstracts [http://www.cmsim.org/images/BOOK_OF_ABSTRACTS-CHAOS2017-8-5.pdf]
Participants
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Thomas Bartsch (Loughborough University, United Kingdom)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo Rodríguez (Universidad Autónoma de Madrid)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Ingeniería Agroforestal
S2i 2019 Observatorio de investigación @ UPM con la colaboración del Consejo Social UPM
Cofinanciación del MINECO en el marco del Programa INNCIDE 2011 (OTR-2011-0236)
Cofinanciación del MINECO en el marco del Programa INNPACTO (IPT-020000-2010-22)