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Descripción
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| The Transition Sate Theory allows to obtain kinetic information about molecular systems without knowing the whole Potential Energy Surface. It is based on the obtention of a dividing surface on the phase space. The equator of the dividing surface corresponds to the so called "activated complex". Once it is known it makes possible to obtain the gap time distributions, the reactive density of states, or the reactive flux across it and so, to calculate reaction rates. Such a dividing surface can be calculated even if the Hamiltonian function depends on time. That fact enables us to include laser-pulse perturbations, and so to study its effect on the dynamics and kinetics of molecular systems. Here we study the isomerization process for the molecular system LiNC/LiCN. | |
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Internacional
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Si |
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Nombre congreso
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XXXIII Dynamics Days Europe [www.dynamics-days-europe-2013.org] |
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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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978-84-15302-43-8 |
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DOI
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Fecha inicio congreso
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03/06/2013 |
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Fecha fin congreso
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07/06/2013 |
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Desde la página
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111 |
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Hasta la página
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111 |
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Título de las actas
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XXXIII Dynamics Days Europe. Book of Abstracts [www.dynamics-days-europe-2013.org/DDEXXXIII-AbstractsBook.pdf] |