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Singlet and Triplet Excited State Energy Ordering in Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons (CP-PAHs) Suitable for Energy Harvesting: An Exact Model and TDDFT Study
[Image: see text] We calculated the ground and low-lying excited states of cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs) using exact diagonalization in full configuration interaction (CI) within the model Pariser–Parr–Pople Hamiltonian as well as a time-dependent density functional the...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641107/ https://www.ncbi.nlm.nih.gov/pubmed/31457543 http://dx.doi.org/10.1021/acsomega.7b00278 |