Work

A theoretical study of CH 3 SH pyrolysis kinetics

Year: 2025

Type: article

Abstract: S + SH addition on the S atom, mainly due to multireference effects and van der Waals complex formation. The former has been explored in detail with CASPT2-F12/cc-pVTZ-F12 calculations up to an active space size of 13 electrons in 15 orbitals, and the latter was accounted for with phase space theory. Comparison with available experimental data shows that the resulting mechanism robustly predicts the abundance of the main species over the full temperature range.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d4cp04873c

Authors: Roméo Veillet, Olivia Venot, Fabiola Citrangolo Destro, Timothée Fages, René Fournet, Pierre-Alexandre Glaude, Roda Bounaceur, Baptiste Sirjean

Institutions: Centre National de la Recherche Scientifique, Université Paris-Est Créteil, Université Paris Cité, University of Exeter, Laboratoire Interuniversitaire des Systèmes Atmosphériques, Laboratoire Réactions et Génie des Procédés, Université de Lorraine

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Agence Nationale de la Recherche, Centre National d’Etudes Spatiales, Grand Équipement National De Calcul Intensif, Science and Technology Facilities Council

Awards: EXoplanetary Atmospheric Chemistry at high Temperature, G69859405, A spectroscopic map of Ultra-Hot Jupiter WASP-121b using JWST (Astronomy Theory)

OpenAlex ID: W7106800866

FWCI:

Cites: 33

Cited by:

Related to: