Articles producció científica> Química Física i Inorgànica

Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam

  • Identification data

    Identifier: imarina:4138796
    Handle: https://hdl.handle.net/20.500.11797/imarina4138796
    Authors:
    Castro PPerveaux ALauvergnat DReguero MLasorne B
    Abstract:
    © 2018 Elsevier B.V. Upon UV light absorption, 4-aminobenzonitrile undergoes an ultrafast radiationless decay process from a charge-transfer state to a locally-excited state. This pathway proceeds through an extended seam of conical intersections between the second- and first-excited singlet electronic states. Quantum dynamics simulations show that planar geometries dominate the earlier times (<20 fs), after which the whole seam becomes explored, as the wavepacket spreads and breathes along both sides of the unstable ridge with respect to the amino-bending coordinate.

  • Others:

    Author, as appears in the article.: Castro P; Perveaux A; Lauvergnat D; Reguero M; Lasorne B
    Department: Química Física i Inorgànica
    URV's Author/s: Reguero de la Poza, Maria del Mar
    Keywords: Life below water
    Abstract: © 2018 Elsevier B.V. Upon UV light absorption, 4-aminobenzonitrile undergoes an ultrafast radiationless decay process from a charge-transfer state to a locally-excited state. This pathway proceeds through an extended seam of conical intersections between the second- and first-excited singlet electronic states. Quantum dynamics simulations show that planar geometries dominate the earlier times (<20 fs), after which the whole seam becomes explored, as the wavepacket spreads and breathes along both sides of the unstable ridge with respect to the amino-bending coordinate.
    Thematic Areas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina i Materiais Interdisciplinar General physics and astronomy Ensino Engenharias iv Engenharias iii Engenharias 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/
    ISSN: 03010104
    Author's mail: mar.reguero@urv.cat
    Author identifier: 0000-0001-9668-8265
    Record's date: 2024-11-16
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0301010418300272?via%3Dihub
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Chemical Physics. 509 30-36
    APA: Castro P; Perveaux A; Lauvergnat D; Reguero M; Lasorne B (2018). Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam. Chemical Physics, 509(), 30-36. DOI: 10.1016/j.chemphys.2018.03.013
    Article's DOI: 10.1016/j.chemphys.2018.03.013
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2018
    Publication Type: Journal Publications

  • Keywords:

    Chemistry, Physical,Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical
    Life below water
    Química
    Physics, atomic, molecular & chemical
    Physics and astronomy (miscellaneous)
    Physics and astronomy (all)
    Physical and theoretical chemistry
    Odontología
    Medicina i
    Materiais
    Interdisciplinar
    General physics and astronomy
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Astronomia / física

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