Calculations of quantum tunnelling rates for muonium reactions with methane, ethane and propane-Reference-Cited by-同舟云学术

Calculations of quantum tunnelling rates for muonium reactions with methane, ethane and propane

Published:2020 Issue:29 Volume:22 Page:16843-16854
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Laude Gabriel¹²³^ORCID,Calderini Danilo¹²³,Welsch Ralph⁴⁵⁶⁷^ORCID,Richardson Jeremy O.¹²³^ORCID

Affiliation:

1. Laboratory of Physical Chemistry

2. ETH Zürich

3. Switzerland

4. Center for Free-Electron Laser Science

5. Deutsches Elektronen-Synchrotron

6. Hamburg

7. Germany

Abstract

We evaluate quantum tunnelling rates for muonium reactions with various alkanes through a combination of instanton theory and machine-learning approaches.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01346C

Reference120 articles.

1. Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms

2. Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

3. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

4. A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

5. Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H

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