Computing reaction rates using a Wigner function based on a new effective frequency theory
Author:
Affiliation:
1. Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg, Sweden
Funder
Swedish Research Council
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2023.2174361
Reference23 articles.
1. A refined ring polymer molecular dynamics theory of chemical reaction rates
2. Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3
3. Bimolecular reaction rates from ring polymer molecular dynamics
4. Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
5. On the Quantum Correction For Thermodynamic Equilibrium
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