Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory

摘要

Within the standard SCF LCAO MO theory the electronic energy is partitioned into components associated with pairs of atomic orbitals and contributions due to the direct (through-space) and indirect (through-bridge) chemical bonds in molecules are identified. Conditions for the overall bonding effect of the implicit bridge interactions are qualitatively examined using the simplest case of the three-orbital model and possible extensions including electron correlation are briefly commented upon.