Communication: Transition State Theory for dissipative systems without a dividing surface

Revuelta Peña, Fabio and Bartsch, Thomas and Benito Zafrilla, Rosa Maria and Borondo Rodríguez, Florentino (2012). Communication: Transition State Theory for dissipative systems without a dividing surface. "Journal of Chemical Physics", v. 136 (n. 9); pp.. ISSN 0021-9606. https://doi.org/10.1063/1.3692182.

Description

Title: Communication: Transition State Theory for dissipative systems without a dividing surface
Author/s:
  • Revuelta Peña, Fabio
  • Bartsch, Thomas
  • Benito Zafrilla, Rosa Maria
  • Borondo Rodríguez, Florentino
Item Type: Article
Título de Revista/Publicación: Journal of Chemical Physics
Date: March 2012
ISSN: 0021-9606
Volume: 136
Subjects:
Freetext Keywords: chemical reactions, reaction kinetics theory, stochastic processes
Faculty: E.T.S.I. Agrónomos (UPM) [antigua denominación]
Department: Física y Mecánica Fundamental, Aplicada a la Ingeniería Agroforestal [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Transition state theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Communication, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact.

More information

Item ID: 10665
DC Identifier: http://oa.upm.es/10665/
OAI Identifier: oai:oa.upm.es:10665
DOI: 10.1063/1.3692182
Deposited by: Memoria Investigacion
Deposited on: 25 Apr 2012 07:26
Last Modified: 20 Apr 2016 18:54
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