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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.


My new paper just became available online (DOI: 10.1063/1.3526697). The purpose was to present and test an ab-initio approach to simulate charge transfer dynamics. Aside from that we discuss some of the theory behind it and how it applies to direct non-adiabatic...
I played around a little bit with visualization of charge transfer dynamics. And I think it looks kind of cool. The video is related to the one shown here (the background is described here and in this paper). But now I am directly plotting the singly occupied...