Ionization energies of anthracene, phenanthrene, and naphthacene

Abstract

Ab initio electron propagator calculations on the lowest vertical ionization energies of anthracene, phenanthrene, and naphthacene have been performed with the partial third order and outer valence Green's function approximations. Agreement with photoelectron spectra is very close, enabling the clarification of previous assignments, some of which were contradictory. With the present approximations, Feynman-Dyson amplitudes are equivalent to canonical molecular Orbitals. Plots of these one-electron functions aid in the interpretation of the spectra by revealing patterns of delocalization and locations of nodes. © 1996 American Institute of Physics.