Quasi-Classical Trajectory Dynamics Study of the Cl(2 P) + C2 H6 → HCl(v,j) + C2 H5 Reaction. Comparison with Experiment

The Journal of Physical Chemistry. a
J Espinosa-GarciaC Rangel

Abstract

To understand and simulate the dynamics behavior of the title reaction, QCT calculations were performed on a recently developed global analytical potential energy surface, PES-2017. These calculations combine the classical description of the dynamics with pseudoquantization in the reactants and products to perform a theoretical/experimental comparison on the same footing. Thus, in the products a series of constraints are included to analyze the HCl(v = 0,j) product, which is experimentally detected. At collision energies of 5.5 and 6.7 kcal mol-1the largest fraction of available energy is deposited as translation, 67%, while the ethyl radical shows significant internal energy, 27%, and so it does not act as a spectator of the reaction, thus reproducing recent experimental evidence. The HCl(v=0, j) rotational distribution is cold, peaking at j = 2, only one unit hotter than experiment, which represents an error of 0.12 kcal mol-1. At a collision energy of 5.5 kcal mol-1product translational distribution is slightly hotter than experiment, but at 6.7 kcal mol-1agreement with recent experiments is practically quantitative, suggesting that the first experiments should be revised. In addition, we observe that the HCl(v=0, j) scatter...Continue Reading

References

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May 11, 2017·The Journal of Physical Chemistry. a·Joaquin Espinosa-GarciaJose C Corchado
Jul 21, 2017·Physical Chemistry Chemical Physics : PCCP·Laurent Bonnet, Joaquin Espinosa-Garcia

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Citations

Jul 25, 2018·Physical Chemistry Chemical Physics : PCCP·J Espinosa-GarciaC Rangel
Oct 16, 2018·Physical Chemistry Chemical Physics : PCCP·J Espinosa-Garcia, M Garcia-Chamorro
Jun 12, 2019·Physical Chemistry Chemical Physics : PCCP·Joaquin Espinosa-Garcia, Jose C Corchado
May 23, 2020·The Journal of Physical Chemistry Letters·Dóra PappGábor Czakó
Sep 25, 2020·The Journal of Physical Chemistry Letters·Jun LiHua Guo

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