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

Abstract

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Reaction rate constant
• open polymer classical Wigner model
• flux-side correlation function

Acknowledgments

Financial support from the Swedish Research Council (Vetenskapsrådet), diary numbers 2016-03275 and 2020-05293, is acknowledged. The computations in this work were performed at Chalmers Centre for Computational Science and Engineering (C3SE), a partner center of the Swedish National Infrastructure for Computing (SNIC).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Swedish Research Council 2020-05293; Swedish Research Council 2016-03275