Publication: Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes
All || By Area || By Year| Title | Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes | Authors/Editors* | S Rayne, K Forest |
|---|---|
| Where published* | Nature Precedings |
| How published* | Other |
| Year* | 2011 |
| Volume | |
| Number | |
| Pages | |
| Publisher | Nature Publishing Group |
| Keywords | [n]acenes; Ionization energies; Electron affinities; Benchmarking; Organic electronics |
| Link | http://dx.doi.org/10.1038/npre.2011.6578.1 |
| Abstract |
Vertical, well-to-well, and adiabatic ionization energies (IEs) and electron affinities (EAs) were calculated for the n=1-10 [n]acenes using a wide range of semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory model chemistries. None of the model chemistries examined were able to accurately predict the IEs or EAs for both short- through mid-length [n]acenes, as well as for extrapolations to the polymeric limit, when compared to available experimental and benchmark theoretical data. Provided a minimal basis set size is employed, basis set effects on predicted IEs and EAs are not significant relative to the choice of model chemistry. The poor IE/EA prediction performance for the parent [n]acenes likely extends to their substituted derivatives and heteroatom substituted analogs. Consequently, caution should be exercised in the application of non-high level calculations for estimating the IE/EA of these important classes of materials. |
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