Abstract
Two-state model is commonly used to estimate the donor–acceptor electronic coupling V da for electron transfer. However, in some important cases, e.g. for DNA π-stacks, this scheme fails to provide accurate values of V da because of multistate effects. The Generalized Mulliken–Hush method enables a multistate treatment of V da. In this Letter, we analyze the dependence of calculated electronic couplings on the number of the adiabatic states included in the model. We suggest a simple scheme to determine this number. The superexchange correction of the two-state approximation is shown to provide good estimates of the electronic coupling.
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