Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7039
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dc.contributor.authorMARTIN, Jan-
dc.contributor.authorEL-YAZAL, Jamal-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-12-20T16:12:29Z-
dc.date.available2007-12-20T16:12:29Z-
dc.date.issued1996-
dc.identifier.citationChemical physics letters, 255(1-3). p. 7-14-
dc.identifier.urihttp://hdl.handle.net/1942/7039-
dc.description.abstractAbstract Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3-parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level due to delocalization effects. Both “exact-exchange” corrections to the exchange functional and the use of different correlation functionals have significant effects on the relative energetics. Our best calculations indicate that a dodecadehydrocoronene planar sheet and a fullerene cage are comparable in energy, followed by a polyacetylenic ring and a bowl structure. At high temperatures, the ring is expected to prevail due to vibrational entropy from many low-lying vibrations.-
dc.language.isoen-
dc.publisherElsevier Science B.V.-
dc.titleOn the structure and vibrational frequencies of C24-
dc.typeJournal Contribution-
dc.identifier.epage14-
dc.identifier.issue1-3-
dc.identifier.spage7-
dc.identifier.volume255-
dc.bibliographicCitation.oldjcat-
dc.identifier.doi10.1016/0009-2614(96)00347-8-
item.fulltextNo Fulltext-
item.contributorEL-YAZAL, Jamal-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorMARTIN, Jan-
item.fullcitationMARTIN, Jan; EL-YAZAL, Jamal & FRANCOIS, Jean-Pierre (1996) On the structure and vibrational frequencies of C24. In: Chemical physics letters, 255(1-3). p. 7-14.-
item.accessRightsClosed Access-
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