Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
