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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7039

Title: On the structure and vibrational frequencies of C24
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
Issue Date: 1996
Publisher: Elsevier Science B.V.
Citation: Chemical physics letters, 255(1-3). p. 7-14
Abstract: Abstract 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.
URI: http://hdl.handle.net/1942/7039
DOI: 10.1016/0009-2614(96)00347-8
Type: Journal Contribution
Appears in Collections: Research publications

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