Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
Transition states and reaction barriers in driven systems
Year:2015
Research Areas
  • Physics chemical and mathematical
Information
Abstract
The crucial dynamical ingredient of any classical reaction rate calculation is the identification of reactive trajectories. This problem often requires a large scale numerical simulation of the dynamics, in particular if the system is exposed to external driving or is in equilibrium with a heat bath. It can be greatly simplified if one knows the boundaries between reactive and nonreactive regions of phase space. Computational schemes aimed directly at obtaining these boundaries have the potential to greatly simplify rate calculations. The theory of invariant manifolds allows one to construct such schemes, for use in analytic perturbation theory and in numerical computation. In this talk, we will show how these invariant manifolds have been used to calculate the rates of LiNC/LiCN isomerizing system.
International
Si
Congress
ILluminyating 2015 - Transition States for Multielectron Ionization Phenomena [http://www.trans-mi.eu/news/illuminyating2015] [http://www.gsc.upm.es/illuminyating2015/]
960
Place
Madrid
Reviewers
Si
ISBN/ISSN
0000-0000
Start Date
07/05/2015
End Date
08/05/2015
From page
16
To page
16
Book of abstracts of ILluminyating 2015
Participants
  • Autor: Thomas Bartsch (Loughborough University, UK)
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo (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)
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