Articles producció científica> Química Física i Inorgànica

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

  • Identification data

    Identifier: imarina:9332911
  • Authors:

    López, X
    Sánchez-Mansilla, A
    Sousa, C
    Straatsma, TP
    Broer, R
    de Graaf, C
    Journal Of Physical Chemistry a
    10.1021/acs.jpca.3c05998
    Journal Of Physical Chemistry a. 127 (50): 10717-10731
  • Others:

    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: 2024-07-20
    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: http://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
  • Keywords:

    Chemistry, Physical,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical
    Density-functional theory
    singlet fission
    optimization
    indigo
    derivatives
    amide
    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
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