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

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 in order 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 are 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

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Publication details

The article was received on 03 Aug 2017, accepted on 09 Oct 2017 and first published on 09 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05279K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Experimental and theoretical study of the collisional quenching of S(1D) by Ar

    M. Lara Garrido, C. Berteloite, M. Paniagua, F. Dayou, S. D. Le Picard and J. Launay, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05279K

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