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Abstract
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| 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. | |
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International
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Si |
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Congress
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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] |
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960 |
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Place
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Stuttgart (Germany) |
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Reviewers
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Si |
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ISBN/ISSN
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CDP08UPM |
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Start Date
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20/06/2017 |
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End Date
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20/06/2017 |
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From page
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0 |
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To page
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0 |
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Vorträge und Kolloquien - Abstracts [https://www.physik.uni-stuttgart.de/termine/vortraege/ss17/2017-06-20-revuelta.html] |