Knowledge Bank

The electronic structures of benzene and pyridine have been investigated extensively through ab initio SCF MO calculations. A few studies have dealt with not only the ground state molecular orbital sequence but also with excited electronic states and ionized states. We have carried out similar calculations using the $MSX\alpha$ method developed by $Slater1$ and Johnson$.2$ Here we present molecular orbital energies, ionization potentials and electronic transition energies. The results of our calculation will be evaluated by comparison with previous ab initio calculations and experimental data. Discrepancies resulting from inconsistencies between theory and experiment will be discussed.