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S((1)D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations

Abstract : The excitation function of the S((1)D) + D2 reaction was determined in a crossed molecular beam apparatus for collision energies ranging from 1817 to 47 J mol(-1) in the near-cold regime. A very good overall agreement was found between experimental data and the theoretical results obtained using the ab initio potential energy surface built by Ho and coworkers and different methods: time-independent quantum dynamics (QM), semiclassical mean potential capture theory (sc-MPCT), and quasi-classical trajectories (QCT). The general trend of the experimental excitation function is well reproduced in most of the range by a simple capture calculation with an R(-6) dispersion potential. The present results are discussed in the light of previous studies on the isotopic variants S((1)D) + H2 and HD
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01301350
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, April 12, 2016 - 10:39:00 AM
Last modification on : Sunday, February 2, 2020 - 11:53:12 AM

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Manuel Lara, Simon Chefdeville, Pascal Larregaray, Laurent Bonnet, Jean-Michel Launay, et al.. S((1)D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (27), pp.5274-5281. ⟨10.1021/acs.jpca.6b01182⟩. ⟨hal-01301350⟩

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