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

Peter L. Walters, Nancy Makri

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)4959-4965
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume6
Issue number24
DOIs
StatePublished - Dec 17 2015

Keywords

  • density matrix
  • electron transfer
  • nonadiabatic
  • quantum dynamics

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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