A new one-electron model for extended Hückel type molecular orbital calculations

A new form of Coulomb and resonance integrals for extended Hückel type molecular orbital calculations was derived. In this model an electron moving in a molecule, when it stays in the neighborhood of the center of an atom in the molecule, sees the potential of the corresponding isolated atom. Compared with the well-known forms of Coulomb and resonance integrals, each integral derived from this model considers the influences from all atoms in the molecule, and includes the concept of atomic cell. The similarities of this model to other extended Hückel type formulations are also examined.