Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4616
Title: The vibrational spectra of corannulene and coronene: a density functional study
Authors: MARTIN, Jan
Issue Date: 1996
Publisher: Elsevier B.V.
Source: Chemical physics letters, 262(1-2). p. 97-104
Abstract: The vibrational spectra of corannulene and coronene have been calculated using the B3LYP exchange-correlation functional and a basis of split-valence plus polarization quality. The vibrational assignments for these molecules have been reviewed and occasionally amended. Scaled B3LYP/cc-pVDZ frequencies are in excellent agreement with experimental data. B3LYP calculations with a basis set of only split-valence quality perform surprisingly well, suggesting that correlation effects on the vibrational frequencies of polycyclic aromatic hydrocarbons are dominated by internal and radial correlation, as distinct from angular correlation effects.
Document URI: http://hdl.handle.net/1942/4616
DOI: 10.1016/0009-2614(96)01053-6
Type: Journal Contribution
Appears in Collections:Research publications

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