On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: application to amine complexes

A variant of the interaction energy decomposition scheme proposed by Morokuma which gives more emphasis to polarized MOS is presented and tested on complexes of amines with Li+, BH3, and SO2. A more systematic utilization of polarized MOS (i.e., of orbitals of the interacting molecules computed with the SCF formalism in the Coulombic field of the other molecular components of the system) is adopted, and the connection of this decomposition of the supermolecule interaction energy with perturbation approaches utilizing such polarized MOS is discussed.