Comparison of molcao and free-electron (FE) results for the ?-electron spectra of pyrene

Quantum Theory of Atoms and Molecules

“…Basu wonders what the purpose of such an extensive calculation carried out for molecules, most of which are not known and probably will not be known in a reasonable amount of time. Maybe of higher interest is the comparison of the Huckel and free electron methods, given for pyrene, perylene, and coronene (293). Other examples of use of the Huckel method can be found in references 294-297. For obvious reasons coulomb integrals should depend on the charge population.…”