Green's Function Calculation of Through-Bond Electronic Coupling in Donor-Bridge-Acceptor Model Systems II:Importance Factors Applied to Atomic Sites

摘要

Importance factors,associated with the Green's function formalism,are introduced.They are applied for the determination of the relative atomic site contribution to the electronic interaction propagation in a molecular system.The calculation is performed at the Hartree-Fock(self-consistent)level,using ab initio STO-3G,4-31G,and D95 basis sets.The results are compared with those obtained from the charge densities of the appropriate molecular orbitals at the ab initio STO-3G level.