Walters, Peter L.; Makri, Nancy
Quantum-Classical Path Integral Simulation of Ferrocene-Ferrocenium Charge Transfer in Liquid Hexane
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6:4959-4965, DEC 17 2015

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.

DOI:10.1021/acs.jpclett.5b02265

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