Quantum-Classical Path Integral Simulation of Ferrocene-Ferrocenium Charge Transfer in Liquid Hexane

J Phys Chem Lett. 2015 Dec 17;6(24):4959-65. doi: 10.1021/acs.jpclett.5b02265. Epub 2015 Dec 3.

Abstract

We employ the quantum-classical path integral methodology to simulate the outer sphere charge-transfer process of the ferrocene-ferrocenium pair in liquid hexane with unprecedented accuracy. Comparison of the simulation results to those obtained by mapping the solvent on an effective harmonic bath demonstrates the accuracy of linear response theory in this system.

Keywords: density matrix; electron transfer; nonadiabatic; quantum dynamics.

Publication types

  • Research Support, Non-U.S. Gov't