Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

Jacovella, Ugo; Ruscic, Branko; Chen, Ning L.; Le, Hai-Linh; Boyé-Péronne, Séverine; Hartweg, Sebastian; Chowdhury, Madhusree Roy; Garcia, Gustavo A.; Loison, Jean-Christophe; Gans, Bérenger

doi:10.1039/d3cp04244h

Title: Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

Journal Article · 10 October 2023 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/d3cp04244h · OSTI ID:2203587

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^[3]; Chowdhury, Madhusree Roy ^[3];

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Université Paris-Saclay, Orsay (France)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Synchrotron SOLEIL, Gif-sur-Yvette (France)
Univ. Bordeaux (France)

Fluorinated species have a pivotal role in semiconductor material chemistry and some of them have been detected beyond the Earth's atmosphere. Achieving good energy accuracy on fluorinated species using quantum chemical calculations has long been a challenge. In addition, obtaining direct experimental thermochemical quantities has also proved difficult. Here, we report the threshold photoelectron and photoion yield spectra of SiF and CF radicals generated with a fluorine reactor. The spectra were analysed with the support of ab initio calculations, resulting in new experimental values for the adiabatic ionisation energies of both CF (9.128 ± 0.006 eV) and SiF (7.379 ± 0.009 eV). Using these values, the underlying thermochemical network of Active Thermochemical Tables was updated, providing further refined enthalpies of formation and dissociation energies of CF, SiF, and their cationic counterparts.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); Agence Nationale de la recherche (ANR); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2203587

Alternate ID(s):: OSTI ID: 2477343

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 25, Issue 45; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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