|
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] |