Evaluation of Two Center Electron Repulsion Integral New-γ for the PPP Molecular Orbital Calculation of p-Band of cata-Condensed Polycyclic Aromatic Hydrocarbons

Abstract

The PPP molecular orbital calculation for p-band of cata-condensed polycyclic aromatic hydrocarbons was performed using the new two center electron repulsion integral [new-γ]. The value of k, the parameter of new-γ, was evaluated based on the Clar's aromatic sextet theory of polycyclic hydrocarbons. The calculated wavelengths of p-band were well correlated with the observed ones.