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Derivation of instanton rate theory from first principles

Richardson, Jeremy O.

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Authors

Jeremy O. Richardson



Abstract

Instanton rate theory is used to study tunneling events in a wide range of systems including low-temperature chemical reactions. Despite many successful applications, the method has never been obtained from first principles, relying instead on the “Im F” premise. In this paper, the same expression for the rate of barrier penetration at finite temperature is rederived from quantum scattering theory [W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983)] using a semiclassical Green’s function formalism. This justifies the instanton approach and provides a route to deriving the rate of other processes.

Citation

Richardson, J. O. (2016). Derivation of instanton rate theory from first principles. The Journal of Chemical Physics, 144(11), Article 114106. https://doi.org/10.1063/1.4943866

Journal Article Type Article
Acceptance Date Mar 1, 2016
Online Publication Date Mar 17, 2016
Publication Date Mar 21, 2016
Deposit Date Feb 7, 2016
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 144
Issue 11
Article Number 114106
DOI https://doi.org/10.1063/1.4943866
Related Public URLs http://arxiv.org/abs/1508.05195

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Copyright Statement
© 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Richardson, Jeremy O. (2016). Derivation of instanton rate theory from first principles. The Journal of Chemical Physics 144(11): 114106 and may be found at http://dx.doi.org/10.1063/1.4943866




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