Greenʹs function calculation of through-bond electronic coupling in donor–bridge–acceptor model systems

The Greenʹs function formalism is applied for the calculation of the effective through-bond donor–acceptor coupling in model molecular systems. The calculation is performed at a Hartree–Fock (self-consistent) level, by using semiempirical AM1 and CNDO/S, and ab initio STO-3G methods. The results are compared with that obtained from the splitting of the appropriate levels, by using the Koopmansʹ theorem, within each one of the selected quantum chemical methods.