Semiclassical dynamics simulations of charge transport in stacked -systems

Felix Plasser, Hans Lischka

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26 Scopus citations

Abstract

Charge transfer processes within stacked -systems were examined for the stacked ethylene dimer radical cation with inclusion of a bridge containing up to three formaldehyde molecules. The electronic structure was treated at the complete active space self-consistent field and multireference configuration interaction levels. Nonadiabatic interactions between electronic and nuclear degrees of freedom were included through semiclassical surface hopping dynamics. The processes were analyzed according to fragment charge differences. Static calculations explored the dependence of the electronic coupling and on-site energies on varying geometric parameters and on the inclusion of a bridge. The dynamics simulations gave the possibility for directly observing complex charge transfer and diabatic trapping events.

Original languageEnglish
Article number034309
JournalJournal of Chemical Physics
Volume134
Issue number3
DOIs
StatePublished - Jan 21 2011

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