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Volume 221, 2020
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Path integral methods for reaction rates in complex systems

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Abstract

We shall use this introduction to the Faraday Discussion on quantum effects in complex systems to review the recent progress that has been made in using imaginary time path integral methods to calculate chemical reaction rates. As a result of this progress, it is now routinely possible to calculate accurate rate constants including quantum mechanical zero point energy and tunnelling effects for arbitrarily complex (anharmonic and multi-dimensional) systems. This is true in the adiabatic (Born–Oppenheimer) limit, in the non-adiabatic (Fermi Golden Rule) limit, and everywhere between these two limits in the normal Marcus regime. Quantum mechanical effects on reaction rates can be enormous, even at room temperature, and the problem of including these effects in simulations of a wide variety of chemical reactions in complex systems has now effectively been solved.

Graphical abstract: Path integral methods for reaction rates in complex systems

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Article information


Submitted
10 Sep 2019
Accepted
25 Sep 2019
First published
27 Sep 2019

Faraday Discuss., 2020,221, 9-29
Article type
Paper

Path integral methods for reaction rates in complex systems

J. E. Lawrence and D. E. Manolopoulos, Faraday Discuss., 2020, 221, 9
DOI: 10.1039/C9FD00084D

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