The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations (Articolo in rivista)

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Label
  • The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2013.12.067 (literal)
Alternative label
  • Menendez-Proupin, E.; Delgado, Alain; Montero-Alejo, Ana L.; Garcia de la Vega, J. M. (2014)
    The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Menendez-Proupin, E.; Delgado, Alain; Montero-Alejo, Ana L.; Garcia de la Vega, J. M. (literal)
Pagina inizio
  • 72 (literal)
Pagina fine
  • 76 (literal)
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  • 593 (literal)
Rivista
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  • 5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • Autonomous University of Madrid; Universidad de Chile; Consiglio Nazionale delle Ricerche (CNR); Ctr Aplicac Tecnol & Desarrollo Nucl CEADEN; University Habana (literal)
Titolo
  • The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations (literal)
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. (literal)
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