title: Quantum-Classical Path Integral Simulation of Ferrocene-Ferrocenium Charge Transfer in Liquid Hexane.
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.
authors.affiliation: Department of Chemistry, University of Illinois , Urbana, Illinois 61801, United States.
authors.forename: Peter L
authors.initials: PL
authors.lastname: Walters
authors.affiliation: Department of Chemistry, University of Illinois , Urbana, Illinois 61801, United States.
authors.forename: Nancy
authors.initials: N
authors.lastname: Makri
keywords: density matrix; electron transfer; nonadiabatic; quantum dynamics