The UV absorption spectrum of C-60 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 3-7 eV 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). (C) 2014 Elsevier B.V. All rights reserved.
The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations
2014
Abstract
The UV absorption spectrum of C-60 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 3-7 eV 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). (C) 2014 Elsevier B.V. All rights reserved.File in questo prodotto:
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