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|Title: ||The vibrational spectra of corannulene and coronene: a density functional study|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1996|
|Publisher: ||Elsevier B.V.|
|Citation: ||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.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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