The magnetic circular dichroism spectrum of the C60 fullerene has been determined with the use of Kohn–Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna et al. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T1u symmetry.
The magnetic circular dichroism spectrum of the C60 fullerene
CORIANI, Sonia
2013-01-01
Abstract
The magnetic circular dichroism spectrum of the C60 fullerene has been determined with the use of Kohn–Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna et al. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T1u symmetry.File in questo prodotto:
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