The vibrational spectra of corannulene and coronene. A density functional study

被引:40
作者
Martin, JML [1 ]
机构
[1] HEBREW UNIV JERUSALEM,INST CHEM,IL-91904 JERUSALEM,ISRAEL
基金
美国国家科学基金会;
关键词
D O I
10.1016/0009-2614(96)01053-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:97 / 104
页数:8
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