Calculation of reaction rate constants from a classical Wigner model based on a Feynman path integral open polymer

MOLECULAR PHYSICS(2021)

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摘要
The Open Polymer Classical Wigner (OPCW) method [J. Chem. Phys. 152, 094111 (2020)] is applied to a flux-Heaviside trace for calculating reaction rate constants. The obtained expression for the reaction rate constant is tested on a symmetric Eckart potential. The OPCW method is shown to converge toward the exact classical Wigner result. The OPCW method shows some promise for rate constant calculations and suggestions for future tests are made.
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关键词
Reaction rate constant, open polymer classical Wigner model, flux-side correlation function
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