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

Literature Information

Publication Date 2017-10-09
DOI 10.1039/C7CP05279K
Impact Factor 3.676
Authors

Manuel Lara, C. Berteloite, M. Paniagua, F. Dayou, S. D. Le Picard, J.-M. Launay


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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