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The magnetic circular dichroism spectrum of the C 60 fullerene
2013 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 111, no 9-11, 1401-1404 p.Article in journal (Refereed) Published
Abstract [en]

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 T 1u symmetry. © 2013 Copyright Taylor and Francis Group, LLC.

Place, publisher, year, edition, pages
Taylor & Francis, 2013. Vol. 111, no 9-11, 1401-1404 p.
Keyword [en]
C60, density functional theory, DFT, fullerene, magnetic circular dichroism, MCD, response theory, Magnetic circular dichroisms, Fullerenes, Spectroscopy
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198735DOI: 10.1080/00268976.2013.779394ISI: 000323409600035ScopusID: 2-s2.0-84882455394OAI: diva2:1059092

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-11Bibliographically approved

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