The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations

Abstract

The UV absorption spectrum of C60 in n-hexane solvent has been revised by means of numerical analysis and time-dependent density functional theory (TDDFT). The absorption spectrum in the range 3–7eV has been fitted by a spectral function that includes fourteen transitions with Gaussian lineshape, providing reference transition energies and intensities. The agreement between the experimental and theoretical UV absorption intensities has been considerably improved with respect to previous calculations, by including the solvent dielectric response via the polarizable continuum model (PCM).