Improved microcanonical instanton theory-Reference-Cited by-同舟云学术

Improved microcanonical instanton theory

Published:2022 Issue: Volume:238 Page:204-235
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Lawrence Joseph E.¹^ORCID,Richardson Jeremy O.¹^ORCID

Affiliation:

1. Laboratory of Physical Chemistry, ETH Zürich, 8093, Switzerland

Abstract

We develop a microcanonical version of instanton theory for studying deep tunnelling reactions under the statistical assumptions of RRKM. The new theory provides a correction to the theory of Chapman, Garrett and Miller for non-separable systems.

Funder

Eidgenössische Technische Hochschule Zürich

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/FD/D2FD00063F

Reference75 articles.

1. Perspective: Ring-polymer instanton theory

2. Efficient evaluation of atom tunneling combined with electronic structure calculations

3. Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

4. Ab initio instanton rate theory made efficient using Gaussian process regression

5. Origins of fast diffusion of water dimers on surfaces

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