Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
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Título: | Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions |
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Autor/es: | Sandoval-Salinas, María Eugenia | Brémond, Éric | Pérez-Jiménez, Ángel J. | Adamo, Carlo | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Double-hybrid functionals | Excitation energies | Polycylic aromatic hydrocarbons | PBE0-DH | PBE-QIDH | Range-separated versions |
Fecha de publicación: | 23-ene-2023 |
Editor: | AIP Publishing |
Cita bibliográfica: | The Journal of Chemical Physics. 2023, 158:044105. https://doi.org/10.1063/5.0134946 |
Resumen: | A family of non-empirical double-hybrid (DH) density functionals, such as Perdew–Burke–Ernzerhof (PBE)0-DH, PBE-QIDH, and their range-separated exchange (RSX) versions RSX-0DH and RSX-QIDH, all using Perdew-Burke-Ernzerhof(PBE) exchange and correlationfunctionals, is applied here to calculate the excitation energies for increasingly longer linear and cyclic acenes as part of their intense benchmarking for excited states of all types. The energies for the two lowest-lying singlet 1La and 1Lb states of linear oligoacenes as well as the triplet 3La and 3Lb states, are calculated and compared with experimental results. These functionals clearly outperform the results obtained from hybrid functionals and favorably compare with other double-hybrid expressions also tested here, such as B2-PLYP, B2GP-PLYP, ωB2-PLYP, and ωB2GP-PLYP. The study is complemented by the computation of adiabatic S0–T1 singlet-triplet energy difference for linear acenes as well as the extension of the study to strained cyclic oligomers, showing how the family of non-empirical expressions robustly leads to competitive results. |
Patrocinador/es: | The work in Alicante was supported by Project No. PID2019-106114GB-I00 (“Ministerio de Ciencia e Innovación”). E.B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat à l’Investissement d’Avenir) for their financial support of this work through Labex SEAM (Science and Engineering for Advanced Materials and devices), Grant Nos. ANR-10-LABX-096, ANR-18-IDEX-0001, and ANR-21-CE29-0003. The authors thank the GENCI-CINES for HPC resources (Project No. A0100810359). |
URI: | http://hdl.handle.net/10045/131603 |
ISSN: | 0021-9606 (Print) | 1089-7690 (Online) |
DOI: | 10.1063/5.0134946 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2023 Author(s). Published under an exclusive license by AIP Publishing. |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1063/5.0134946 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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Archivo | Descripción | Tamaño | Formato | |
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Sandoval-Salinas_etal_2023_JChemPhys_final.pdf | 4,36 MB | Adobe PDF | Abrir Vista previa | |
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