Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol−1 barrier heights-Reference-Cited by-同舟云学术

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Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol−1 barrier heights

Published:2021 Issue:18 Volume:23 Page:10888-10898
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kozuch Sebastian¹²³⁴^ORCID,Schleif Tim⁵⁶⁷⁸^ORCID,Karton Amir⁹¹⁰¹¹^ORCID

Affiliation:

1. Chemistry Department

2. Ben-Gurion University of the Negev

3. Beer-Sheva

4. Israel

5. Lehrstuhl für Organische Chemie II

6. Ruhr-Universität Bochum

7. 44801 Bochum

8. Germany

9. School of Molecular Sciences, The University of Western Australia

10. Perth

11. Australia

Abstract

Quantum tunnelling can lower the effective barrier height, creating a discrepancy between experiment and theory.

Funder

Deutsche Forschungsgemeinschaft

Australian Research Council

Israel Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01275D

Reference95 articles.

1. Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

2. R. P. Bell , The Tunnel Effect in Chemistry , Chapman and Hall , London, New York , 1980

3. The reactivity game: theoretical predictions for heavy atom tunneling in adamantyl and related carbenes

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