Author, as appears in the article.: López, X; Sánchez-Mansilla, A; Sousa, C; Straatsma, TP; Broer, R; de Graaf, C
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis / López Fernández, Javier / Sánchez Mansilla, Aitor María
Keywords: Density-functional theory singlet fission optimization indigo derivatives amide
Abstract: Electronic couplings in intermolecular electron and energy transfer processes calculated by six different existing computational techniques are compared to nonorthogonal configuration interaction for fragments (NOCI-F) results. The paper addresses the calculation of the electronic coupling in diketopyrrolopyrol, tetracene, 5,5'-difluoroindigo, and benzene-Cl for hole and electron transport, as well as the local exciton and singlet fission coupling. NOCI-F provides a rigorous computational scheme to calculate these couplings, but its computational cost is rather elevated. The here-considered ab initio Frenkel-Davydov (AIFD), Dimer projection (DIPRO), transition dipole moment coupling, Michl-Smith, effective Hamiltonian, and Mulliken-Hush approaches are computationally less demanding, and the comparison with the NOCI-F results shows that the NOCI-F results in the couplings for hole and electron transport are rather accurately predicted by the more approximate schemes but that the NOCI-F exciton transfer and singlet fission couplings are more difficult to reproduce.
Thematic Areas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, physical Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: coen.degraaf@urv.cat aitor.sanchezm@estudiants.urv.cat javier.lopez@urv.cat
Author identifier: 0000-0001-8114-6658 0000-0003-0322-6796
Record's date: 2024-08-03
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://pubs.acs.org/doi/full/10.1021/acs.jpca.3c05998
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Journal Of Physical Chemistry a. 127 (50): 10717-10731
APA: López, X; Sánchez-Mansilla, A; Sousa, C; Straatsma, TP; Broer, R; de Graaf, C (2023). Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes. Journal Of Physical Chemistry a, 127(50), 10717-10731. DOI: 10.1021/acs.jpca.3c05998
Article's DOI: 10.1021/acs.jpca.3c05998
Entity: Universitat Rovira i Virgili
Journal publication year: 2023
Publication Type: Journal Publications