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Descripción
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| 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. | |
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Internacional
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Si |
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Nombre congreso
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ILluminyating 2015 - Transition States for Multielectron Ionization Phenomena [http://www.trans-mi.eu/news/illuminyating2015] [http://www.gsc.upm.es/illuminyating2015/] |
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Tipo de participación
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960 |
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Lugar del congreso
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Madrid |
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Revisores
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Si |
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ISBN o ISSN
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0000-0000 |
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DOI
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Fecha inicio congreso
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07/05/2015 |
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Fecha fin congreso
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08/05/2015 |
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Desde la página
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16 |
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Hasta la página
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16 |
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Título de las actas
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Book of abstracts of ILluminyating 2015 |