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Descripción
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| Classical transition state theory has been extended to address chemical reactions across timedependent barriers that are anharmonic. This resolves a challenge to the naive theory that necessarily leads to recrossings and approximate rates because it relies on a fixed dividing surface. We develop both perturbative and numerical methods for the computation of a timedependent recrossing-free dividing surface for a model anharmonic system in a solvated environment that interacts strongly with an oscillatory external field. This recrossing-free dividing surface moves attached to the so called Transition State trajectory. | |
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Internacional
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Si |
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Nombre congreso
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Dynamics Days Europe 2018. MS11: Transition state theory [http://dynamicsday2018.lboro.ac.uk/MS11.html] |
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Tipo de participación
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960 |
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Lugar del congreso
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Loughborough (UK) |
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Revisores
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Si |
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ISBN o ISSN
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CDP08UPM |
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DOI
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Fecha inicio congreso
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03/09/2018 |
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Fecha fin congreso
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07/09/2018 |
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Desde la página
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8 |
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Hasta la página
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9 |
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Título de las actas
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MS11: Transition state theory. Abstracts [http://dynamicsday2018.lboro.ac.uk/MS11-Abstracts.pdf] |