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 language | English (US) |
|---|---|
| Pages (from-to) | 4959-4965 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 6 |
| Issue number | 24 |
| DOIs | |
| State | Published - Dec 17 2015 |
Keywords
- density matrix
- electron transfer
- nonadiabatic
- quantum dynamics
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry
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