Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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
Identifiers
URN: urn:nbn:se:kth:diva-198735DOI: 10.1080/00268976.2013.779394ISI: 000323409600035Scopus ID: 2-s2.0-84882455394OAI: oai:DiVA.org:kth-198735DiVA: diva2:1059092
Note

References: Sattler, K.D., (2010) Handbook of Nanophysics: Clusters and Fullerenes, , Cambridge: Cambridge University Press; Sassara, A., Zerza, G., Chergui, M., Negri, F., Orlandi, G., (1997) J. Chem. Phys., 107, p. 8731; Marconi, G., Salvi, P.R., (1993) Chem. Phys. Lett., 202, p. 335; Yagi, H., Nakajima, K., Koswattage, K.R., Nakagawa, K., Huang, C., Prodhan, M.S.I., Kafle, B.P., Mitsuke, K., (2009) Carbon, 47, p. 1152; Kawashita, Y., Yabana, K., Noda, M., Nobusada, K., Nakatsukasa, T., (2009) J. Mol. Struct.: THEOCHEM, 914, p. 130; Bishop, D.M., (1998) Adv. Chem. Phys., 104, p. 1; Barron, L.D., (2004) Molecular Light Scattering and Optical Activity, , 2nd, Cambridge: Cambridge University Press; Norman, P., Bishop, D.M., Jensen, H.J.A., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103; Solheim, H., Ruud, K., Coriani, S., Norman, P., (2008) J. Chem. Phys., 128, p. 094103; Solheim, H., Ruud, K., Coriani, S., Norman, P., (2008) J. Phys. Chem.,A, 112, p. 9615; Kauczor, J., Jørgensen, P., Norman, P., (2011) J. Chem. Theory Comput., 7, p. 1610; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51; Sadlej, A., (1988) Collect. Czech. Chem. Commun., 53, p. 1995; (2011) DALTON. 2011. A Molecular Electronic Structure Program, Release Dalton, , see http://daltonprogram.org/; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Gasyna, Z., Schatz, P.N., Hare, J.P., Dennis, T.J., Kroto, H.W., Taylor, R., Walton, D.R.M., (1991) Chem. Phys. Lett., 183, p. 283; Pilch, M., Pawlikowski, M., Mortensen, O.S., (1993) Chem. Phys., 172, p. 277; Lee, K.M., Yabana, K., Bertsch, G.F., (2011) J. Chem. Phys., 134, p. 144106; Paterson, M.J., Christiansen, O., Pawłowski, F., Jørgensen, P., Hättig, C., Helgaker, T., Sałek, P., (2006) J. Chem. Phys., 124, p. 054322. QC 20170111

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Norman, P.
In the same journal
Molecular Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 6 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf