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...

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Detalles Bibliográficos
Autores principales: Naskar, Sumit, Das, Mousumi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
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

Internet

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

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