Experimental and theoretical study of the collisional quenching of S(1D) by Ar

M. Lara 1 C. Berteloite 2 M. Paniagua 1 F. Dayou 3 Sébastien D. Le Picard 2 J.-M. Launay 2
1 Departamento de Química Física Aplicada
2 IPR - Institut de Physique de Rennes
3 LERMA - Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique
Abstract : We present an experimental and theoretical investigation of the deactivation rate of S(1D) atoms by collisions with argon. Kinetic measurements were performed at temperatures from 5.8 K to 298 K in cold uniform supersonic flows using a CRESU (Cinétique de Réaction en Ecoulement Supersonique Uniforme or Reaction Kinetics in a Uniform Supersonic Flow) apparatus. In order to simulate them, ab initio electronic structure calculations using internally contracted MRCI methodology were performed to describe the interaction. Starting from them, close-coupling calculations were carried out to determine collisional quenching probabilities for the transition S(1D) → S(3P) in the energy range 1-3000 K (1 K ≈ 0.7 cm-1), sufficient to calculate thermal rate coefficients up to 300 K. Stückelberg-like oscillations in the quenching probabilities as a function of the energy are found and interpreted using a semiclassical model. Differences between the temperature dependence of the experimental and theoretical rate coefficients are detected at low temperatures. They are discussed in the light of a study of the high sensitivity of the theoretical results to the potential curves, due to the interference mechanisms which underlie the process. © 2017 the Owner Societies.
Mots-clés : Physique moléculaire
Type de document :
Article dans une revue
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (42), pp.28555-28571. 〈10.1039/c7cp05279k〉
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01638857
Contributeur : Laurent Jonchère <>
Soumis le : lundi 20 novembre 2017 - 11:42:19
Dernière modification le : dimanche 9 décembre 2018 - 01:26:59

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M. Lara, C. Berteloite, M. Paniagua, F. Dayou, Sébastien D. Le Picard, et al.. Experimental and theoretical study of the collisional quenching of S(1D) by Ar. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (42), pp.28555-28571. 〈10.1039/c7cp05279k〉. 〈hal-01638857〉

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