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Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics.
Cabral Tenorio, Bruno Nunes; Pedersen, Jacob; Barbatti, Mario; Decleva, Piero; Coriani, Sonia.
Afiliação
  • Cabral Tenorio BN; DTU Chemistry─Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark.
  • Pedersen J; Departamento de Química, Universidad Autónoma de Madrid and Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), 28049 Madrid, Spain.
  • Barbatti M; DTU Chemistry─Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark.
  • Decleva P; Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway.
  • Coriani S; Aix Marseille University, CNRS, ICR, 13397 Marseille, France.
J Phys Chem A ; 128(1): 107-117, 2024 Jan 11.
Article em En | MEDLINE | ID: mdl-38134450
ABSTRACT
We present a theoretical investigation of the near-edge X-ray absorption fine structure and the Auger-Meitner decay spectra of ethylene and its cation. Herein, we demonstrate that our method, coupled with the nuclear ensemble approach, successfully reproduces the natural bandwidth structure of the experimental resonant Auger-Meitner decay spectra of ethylene, which is not very well reproduced within the Franck-Condon approximation. Furthermore, we analyze the Auger-Meitner decay spectra of the ethylene cation in light of minimum energy conical intersection structures involving the two lowest cationic states (D1 and D0), providing valuable insights into the ultrafast D1/D0 relaxation dynamics. Our results suggest that Auger-Meitner electron spectroscopy can help elucidate the mechanism behind the initial 20 fs of the relaxation dynamics.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article