Articles producció científica> Química Física i Inorgànica

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

  • Datos identificativos

    Identificador: imarina:4138796
    Handle: https://hdl.handle.net/20.500.11797/imarina4138796
    Autores:
    Castro PPerveaux ALauvergnat DReguero MLasorne B
    Resumen:
    © 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.

  • Otros:

    Autor según el artículo: Castro P; Perveaux A; Lauvergnat D; Reguero M; Lasorne B
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Reguero de la Poza, Maria del Mar
    Palabras clave: Life below water
    Resumen: © 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.
    Áreas temáticas: 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
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 03010104
    Direcció de correo del autor: mar.reguero@urv.cat
    Identificador del autor: 0000-0001-9668-8265
    Fecha de alta del registro: 2024-11-16
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Chemical Physics. 509 30-36
    Referencia de l'ítem segons les normes 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
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2018
    Tipo de publicación: Journal Publications

  • Palabras clave:

    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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