Giuliano Malloci et al 2005 J. Phys.: Conf. Ser. 6 178 doi:10.1088/1742-6596/6/1/020
Giuliano Malloci1,2, Giacomo Mulas1 and Ignazio Porceddu1
Show affiliationsIn the framework of density functional theory (DFT) we computed the spectral properties of a total of about 20 polycyclic aromatic hydrocarbons (PAHs) in different charge states. From our complete atlas of PAHs, ranging in size from naphthalene (C10H8) to dicoronylene (C48H20), we present here a sample of results concerning both ground–state and excited–state properties. Our theoretical results are in reasonable agreement with the available experimental data. This makes them particularly precious when the latter are not easily obtainable, as is often the case for the highly reactive radicals and ions of such species. In another paper (Mulas et al., same volume) we show that our theoretical results can be reliably used to model the behaviour of these molecules in astrophysical environments.
Issue 1 (2005)
Giuliano Malloci et al 2005 J. Phys.: Conf. Ser. 6 178
Aigen Li 2005 J. Phys.: Conf. Ser. 6 229
F Cataldo et al 2005 J. Phys.: Conf. Ser. 6 139
E Herbst et al 2005 J. Phys.: Conf. Ser. 6 18
Vito Mennella 2005 J. Phys.: Conf. Ser. 6 197
Giacomo Mulas et al 2005 J. Phys.: Conf. Ser. 6 217
Silvia Casu and Cesare Cecchi-Pestellini 2005 J. Phys.: Conf. Ser. 6 191
Gianfranco Vidali et al 2005 J. Phys.: Conf. Ser. 6 36
Andrea Alù and Nader Engheta 2010 New J. Phys. 12 013015
Michael Wehner 2005 J. Phys.: Conf. Ser. 16 601