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

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Title: S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations.
Authors: Lara, Manuel1, Chefdeville, Simon1,2,3, Larregaray, Pascal1,2,3, Bonnet, Laurent1,2,3, Launay, Jean-Michel1,4, Costes, Michel1,2,3, Naulin, Christian2,3, Bergeat, Astrid2,3 astrid.bergeat@u-bordeaux.fr
Source: Journal of Physical Chemistry A. Jul2016, Vol. 120 Issue 27, p5274-5281. 8p.
Subjects: Molecular beams, Molecular dynamics, Molecular collisions, Ab initio quantum chemistry methods, Potential energy surfaces
Abstract: The excitation function of the S(1D) + 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(1D) + H2 and HD. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:The excitation function of the S(1D) + 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(1D) + H2 and HD. [ABSTRACT FROM AUTHOR]
ISSN:10895639
DOI:10.1021/acs.jpca.6b01182