Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
Transition state theory with colored noise
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 several model potentials, as well as in a realistic molecular system, the LiNC/LiCN isomerizing molecule, described using a Generalized Langevin Equation.
International
Si
Congress
Physics Department at the Universität Stuttgart - Vorträge und Kolloquien [https://www.physik.uni-stuttgart.de/index.en.html?calYear=2017&calMonth=8&calDay=25&calView=3]
960
Place
Stuttgart (Germany)
Reviewers
Si
ISBN/ISSN
CDP08UPM
Start Date
20/06/2017
End Date
20/06/2017
From page
0
To page
0
Vorträge und Kolloquien - Abstracts [https://www.physik.uni-stuttgart.de/termine/vortraege/ss17/2017-06-20-revuelta.html]
Participants
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Thomas Bartsch (Loughborough University, Reino Unido)
  • 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
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