Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region

Randi, P. A. S.; Kumar, S.; Lozano, A. I.; Bettega, M. H. F.; Hoffmann, S. V.; Jones, N. C.; Barbosa, A. Souza; Limão-Vieira, P.

doi:https://doi.org/10.1016/j.jqsrt.2023.108597

Utilize este identificador para referenciar este registo: http://hdl.handle.net/10362/153139

Título:	Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
Autor:	Randi, P. A. S. Kumar, S. Lozano, A. I. Bettega, M. H. F. Hoffmann, S. V. Jones, N. C. Barbosa, A. Souza Limão-Vieira, P.
Palavras-chave:	2-fluorotoluene Ab initio calculations CHF electronic excitation Photoabsorption Rydberg series Synchrotron radiation Vibrational excitation Radiation Atomic and Molecular Physics, and Optics Spectroscopy
Data:	Jul-2023
Resumo:	The electronic state spectroscopy of 2-fluorotoluene in the gas phase has been investigated for the first time using high-resolution vacuum ultraviolet photoabsorption experiments in the 4.4–10.8 eV energy-range, with absolute cross-section measurements obtained. Additionally, we also present a novel set of ab initio calculations (vertical excitation energies and oscillator strengths) at two different levels of theory, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) and time-dependent density functional theory (TD-DFT). These are used in the assignment of valence, mix valence-Rydberg and Rydberg transitions, with the associated vibronic series analysed. The measured absolute photoabsorption cross-sections have been used to calculate the photolysis lifetime of 2-fluorotoluene in the Earth's atmosphere.
Descrição:	Funding Information: PASR acknowledges support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). ASB and MHFB acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). PASR, ASB and MHFB also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark.--PLV also acknowledges his visiting professor position at Federal University of Paraná, Curitiba, Brazil. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Author(s)
Peer review:	yes
URI:	http://hdl.handle.net/10362/153139
DOI:	https://doi.org/10.1016/j.jqsrt.2023.108597
ISSN:	0022-4073
Aparece nas colecções:	FCT: DF - Artigos em revista internacional com arbitragem científica

Ficheiros deste registo:

Ficheiro	Descrição	Tamanho	Formato
Valence_and_Rydberg_excitations_of_2_fluorotoluene.pdf		1,51 MB	Adobe PDF	Ver/Abrir

Mostrar registo em formato completo Dê a sua opinião sobre este registo.