Dynamic Quantum Effects in the Classical Wigner Model for Reaction Rates via an Effective Quantum Force

We have constructed an effective force to be adopted when doing classical MD in the Classical Wigner model for reaction rates. The method, which is approximate, is based on including the typical value for the separation of the two so-called Feynman paths into the model. These two paths are at the very heart of Quantum Mechanics: That the particle can be in a superposition. Ordinary classical dynamics is derived by assuming this separation to be infinitesimal. Results for one-dimensional systems, based on an effective force, have been published in J. Chem. Phys. 131, 024117 (2009). The findings are that the adoption of an effective force brings the results much closer to the accurate transmission coefficients. We are currently testing the model for problems in two dimensions.