Photoabsorption of the fullerene ions C 60 + and C 60 ++

The photoionization cross sections of the fullerene positive ions C   60 +and C   60 ++are calculated within the photon energy range from the ionization thresholds up to 80 eV and compared with the recent experimental data (Scally et al., Phys Rev Lett 2005, 94, 065503). The main features of the theoretical framework had been developed by us earlier (Ivanov et al., J Phys B: At Mol Opt Phys, 2001, 34, L669) and applied for the description of photoionzation of C 60 and C   60 +(Ivanov et al., J Phys B: At Mol Opt Phys, 2001, 34, L669; Ivanov et al., J Exp Theor Phys, 2003, 96, 658; Polozkov et al., J Phys B: At Mol Opt Phys, 2005, 38, 4341). In the present work, the theoretical approach has been improved by means of using more accurate exchange‐correlation energy functional (Perdew and Wang, Phys Rev B, 1992, 45, 13244). The location and the shape of the giant resonance in the photoionization spectrum of C   60 +and C   60 ++are determined. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007