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


Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
22 Nov 2023
Historique:
medline: 25 10 2023
pubmed: 25 10 2023
entrez: 25 10 2023
Statut: epublish

Résumé

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

Identifiants

pubmed: 37877862
doi: 10.1039/d3cp04244h
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

30838-30847

Auteurs

Ugo Jacovella (U)

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay, 91405 Orsay, France. ugo.jacovella@universite-paris-saclay.fr.

Branko Ruscic (B)

Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA. ruscic@anl.gov.

Ning L Chen (NL)

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay, 91405 Orsay, France. ugo.jacovella@universite-paris-saclay.fr.

Hai-Linh Le (HL)

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay, 91405 Orsay, France. ugo.jacovella@universite-paris-saclay.fr.

Séverine Boyé-Péronne (S)

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay, 91405 Orsay, France. ugo.jacovella@universite-paris-saclay.fr.

Sebastian Hartweg (S)

Synchrotron SOLEIL, L'Orme des Merisiers, 91192 Saint Aubin, Gif-sur-Yvette, France.

Madhusree Roy Chowdhury (MR)

Synchrotron SOLEIL, L'Orme des Merisiers, 91192 Saint Aubin, Gif-sur-Yvette, France.

Gustavo A Garcia (GA)

Synchrotron SOLEIL, L'Orme des Merisiers, 91192 Saint Aubin, Gif-sur-Yvette, France.

Jean-Christophe Loison (JC)

Université Bordeaux, CNRS, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France.

Bérenger Gans (B)

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay, 91405 Orsay, France. ugo.jacovella@universite-paris-saclay.fr.

Classifications MeSH