Density functional theory study on the electron spectra of naphthalene and azulene vapours

Abstract

The ionization and excitation spectra of valence and core electrons of naphthalene and azulene in the gas phase are studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies are consistent with experiment.