Electron affinities of polycyclic aromatic hydrocarbons

被引:126
作者
Rienstra-Kiracofe, JC [1 ]
Barden, CJ [1 ]
Brown, ST [1 ]
Schaefer, HF [1 ]
机构
[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
关键词
D O I
10.1021/jp003196y
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 electron affinities of benzene and four polycyclic aromatic hydrocarbons (PAHs), naphthalene, anthracene, tetracene, and the perinaphthenyl radical, have been obtained using six common density functional theory (DFT) methods. When compared to experiment, the BHLYP, BLYP, and B3LYP functionals have average absolute errors of 0.17, 0.18, and 0.19 eV, respectively. The success of the BHLYP functional is dubious due to a fortuitous cancelation in error between the tendency for BHLYP to underestimate electron affinities and zero-point vibrational energy (ZPVE) corrections. We recommend the BLYP and B3LYP functionals for future studies of PAH anions. However, the computation of ZPVE corrections may be a limiting factor in the accuracy of any method seeking to predict electron affinities for large PAHs.
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页码:524 / 528
页数:5
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