Examination of the Topological Reference Energy and Its Reference State by Propagators Under the Hackel Approximation

The generalization of the topological energy theory is attempt at using propagators under the Hiickel approximation. General methods to get propagators are presented for the topological reference systems under considerations. Then quantum chemical indexes of the topological reference systems are defined by analogy with those of the real systems. Some quantum chemical quantities (such as the total π electron energy, the total π electron density, the bond order and the self-atom polarizability) of a triatomic ring molecule and its topological reference system are obtained. This generalized theory enables us to rationalize the energetics and reactions of aromatic compounds.