Calculation of reaction rate constants from a classical Wigner model based on a Feynman path integral open polymer. (17th September 2021)

• Record Type: Journal Article
• Authors: Svensson, S. Karl-Mikael; Poulsen, Jens Aage; Nyman, Gunnar
• Is Part Of: Molecular physics. Volume 119:Number 17/18(2021)
• Publication Date: 2021-09-17
• Subjects: Reaction rate constant -- open polymer classical Wigner model -- flux-side correlation function; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2021.1970264
• Languages: English
• ISSNs: 0026-8976

Abstract

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: UF0001