The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations
| Author | dc.contributor.author | Menéndez Proupin, Eduardo | |
| Author | dc.contributor.author | Delgado, Alain | es_CL |
| Author | dc.contributor.author | Montero Alejo, Ana L. | es_CL |
| Author | dc.contributor.author | García de la Vega, José M. | es_CL |
| Admission date | dc.date.accessioned | 2015-01-06T13:49:35Z | |
| Available date | dc.date.available | 2015-01-06T13:49:35Z | |
| Publication date | dc.date.issued | 2014 | |
| Cita de ítem | dc.identifier.citation | Chemical Physics Letters 593 (2014) 72–76 | en_US |
| Identifier | dc.identifier.other | dx.doi.org/10.1016/j.cplett.2013.12.067 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119899 | |
| General note | dc.description | Artículo de publicación ISI | en_US |
| Abstract | dc.description.abstract | The UV absorption spectrum of C60 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). | en_US |
| Patrocinador | dc.description.sponsorship | This Letter was supported by the Grants SB2010–0119 (Ministry of Education), CTQ2010–19232 (MICIN), D/030752/10 and A1/ 035856/11 (AECID), and the FP7 Marie Curie IIF project HY-SUNLIGHT: 252906. A.D. acknowledges support by the European Communitys FP7 through the CRONOS project, Grant Agreement No. 280879. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | Elsevier | en_US |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | * |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | * |
| Título | dc.title | The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations | en_US |
| Document type | dc.type | Artículo de revista |
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