A self-consistent molecular field theory for aggregates of neutral molecules. I

A self-consistent theory is presented for aggregates of neutral molecules. According to the LCAO Hartree-Fock formalism a set of effective Hartree-Fock equations for molecules in the aggregate is derived. The molecular orbitals of each molecule are to be determined from the effective H-F equation for the molecule in which the interactions between the molecule and the surrounding ones are included as an intermolecular interaction field (molecular field). A self-consistent treatment leads to the molecular orbitals which are self-consistent with the molecular field. By this method, then-molecule problem becomesn times of one-molecule problem.