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Memorias de investigación
Communications at congresses:
Transition state theory for solvated reactions beyond recrossing-free dividing surfaces
Year:2016
Research Areas
  • Physics chemical and mathematical
Information
Abstract
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing-free dividing surface. We show here that it is possible to define such optimal dividing surface in systems with non-Markovian friction. However, a more direct approach to rate calculation is based on invariant manifolds and avoids the use of a dividing surface altogether, Using that method we obtain an explicit expression for the rate of crossing an anharmonic potential barrier. The excellent performance of our method is illustrated with an application to a realistic model for LiNC-LiCN isomerization.
International
Si
Congress
Perspectives in Nonlinear Dynamics 2016 (PNLD 2016) [http://pnld2016.physik.hu-berlin.de/]
960
Place
Berlin (Germany)
Reviewers
Si
ISBN/ISSN
CDP08UPM
Start Date
24/07/2016
End Date
29/07/2016
From page
1
To page
1
Perspectives in Nonlinear Dynamics 2016. Programme [http://irtg-workshop-2013.physik.hu-berlin.de/Programme-PNLD-2016.pdf]
Participants
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Thomas Bartsch (Loughborough University (Reino Unido))
  • Autor: Rosa Maria Benito Zafrilla (UPM)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Ingeniería Agroforestal
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