Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Evaluation of Two Center Electron Repulsion Integral New-γ for the PPP Molecular Orbital Calculation of p-Band of cata-Condensed Polycyclic Aromatic Hydrocarbons
Kimihiro HIRUTASumio TOKITAYoshiya KOGOHiroshi KIHARAKichisuke NISHIMOTO
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JOURNALS FREE ACCESS

1993 Volume 1 Issue 3-4 Pages 157-164

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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.

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