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.

http://hdl.handle.net/10362/153139

Utilize este identificador para referenciar este registo.

Nome:	Descrição:	Tamanho:	Formato:
Valence_and_Rydberg_excitations_of_2_fluorotoluene.pdf		1.47 MB	Adobe PDF	Ver/Abrir

Contacte-nos

Autores

Resumo(s)

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)

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