Periodic-orbit formula for quantum reactions through transition states

Schubert, Roman, Holger, Waalkens, Goussev, Arseni and Wiggins, Stephen (2010) Periodic-orbit formula for quantum reactions through transition states. Physical Review A (PRA), 82 (1). 012707-012711. ISSN 1050-2947

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Official URL: http://dx.doi.org/10.1103/PhysRevA.82.012707

Abstract

Transition state theory forms the basis of computing reaction rates in chemical and other systems. Recently, it has been shown how transition state theory can rigorously be realized in phase space by using an explicit algorithm. The quantization has been demonstrated to lead to an efficient procedure to compute cumulative reaction probabilities and the associated Gamov-Siegert resonances. In this paper, these results are used to express the cumulative reaction probability as an absolutely convergent sum over periodic orbits contained in the transition state.

Item Type: Article
Subjects: F100 Chemistry
F300 Physics
G100 Mathematics
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Arseni Goussev
Date Deposited: 22 Oct 2012 12:40
Last Modified: 09 May 2017 10:28
URI: http://nrl.northumbria.ac.uk/id/eprint/9858

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