@article{3912fa349be04e8ca633123719c8b3fd,
title = "Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region",
abstract = "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.",
keywords = "2-fluorotoluene, Ab initio calculations, CHF, electronic excitation, Photoabsorption, Rydberg series, Synchrotron radiation, Vibrational excitation",
author = "Randi, {P. A. S.} and S. Kumar and Lozano, {A. I.} and Bettega, {M. H. F.} and Hoffmann, {S. V.} and Jones, {N. C.} and Barbosa, {A. Souza} and P. Lim{\~a}o-Vieira",
note = "info:eu-repo/grantAgreement/EC/H2020/730872/EU# info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT# Funding Information: PASR acknowledges support from the Brazilian agency Coordena{\c c}{\~a}o de Aperfei{\c c}oamento de Pessoal de N{\'i}vel Superior (CAPES). ASB and MHFB acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gico (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 Paran{\'a}, 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: {\textcopyright} 2023 The Author(s)",
year = "2023",
month = jul,
doi = "10.1016/j.jqsrt.2023.108597",
language = "English",
volume = "303",
journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",
issn = "0022-4073",
publisher = "PERGAMON-ELSEVIER SCIENCE LTD",
}