| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395034 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
⺠Estimated singlet-triplet excitation energies of linear polyacenes up to decacene. ⺠Range of density functional theory methods and basis sets employed. ⺠Significant variability for longer polyacenes dependent on model chemistry. ⺠B2PLYPD/mPW2PLYPD predict ground state singlets with positive singlet-triplet gaps. ⺠B2PLYPD predicts vanishingly small singlet-triplet gap at the polymeric limit.
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Authors
Sierra Rayne, Kaya Forest,