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Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study

AuthorsBargueño, Pedro ; Jambrina, P. G.; Alvariño, José M.; Menéndez, M.; Verdasco, E.; Hankele, M.; Smith, S.C..; Aoiz, F. Javier ; González-Lezana, Tomás
Issue Date2011
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 13: 8502- 8514 (2011)
AbstractThe dynamics of the reaction O(1D) + HCl → ClO + H, OH + Cl has been investigated in detail by means of a time-dependent wave packet (TDWP) method in comparison with quasiclassical trajectory (QCT) and statistical approaches on the ground potential energy surface by Martínez et al. [Phys. Chem. Chem. Phys., 2000, 2, 589]. Fully coupled quantum mechanical (QM) reaction probabilities for high values of the total angular momentum (J ≤ 50) are reported for the first time. At the low collision energy regime (E c ≤ 0.4 eV) the TDWP probabilities are well reproduced by the QCT and statistical results for the ClO forming product channel, but for the OH + Cl arrangement, only QCT probabilities are found to agree with the QM values. The good accordance found between the rigorous statistical models and the dynamical QM and QCT calculations for the O + HCl → ClO + H process underpins the assumption that the reaction pathway leading to ClO is predominantly governed by a complex-forming mechanism. In addition, to further test the statistical character of this reaction channel, the laboratory angular distribution and time-of-flight spectra obtained in a crossed molecular beam study by Balucani et al. [Chem. Phys. Lett. 1991, 180, 34] at a collision energy as high as 0.53 eV have been simulated using the state resolved differential cross section obtained with the statistical approaches yielding a satisfactory agreement with the experimental results. For the other channel, O + HCl → OH + Cl, noticeable differences between the statistical results and those found with the QCT calculation suggest that the dynamics of the reaction are controlled by a direct mechanism. The comparison between the QCT and QM-TDWP results in the whole range of collision energies lends credence to the QCT description of the dynamics of this reaction. © 2011 the Owner Societies.
Identifiersdoi: 10.1039/c0cp02619k
issn: 1463-9076
Appears in Collections:(CFMAC-IFF) Artículos
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