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Issue 37, 2012
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A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results

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Abstract

We present a detailed theoretical investigation of the dynamics corresponding to the strongly endothermic Br + H2 (v = 0–1, j = 0) → H + HBr reaction in the 0.85 to 1.9 eV total energy range. State-averaged and state-to-state results obtained through time-independent wave packet (TIWP) and time-independent quantum mechanical (TIQM) calculations and quasiclassical trajectories (QCT) are compared and analyzed. The agreement in the results obtained with both quantum mechanical results is very good overall. However, although QCT calculations reproduce the general features, their agreement with the QM results is sometimes only qualitative. The analysis of the mechanism based on state-averaged results turns out to be deceptive and conveys an oversimplified picture of the reaction consistent with a direct-rebound mechanism. Consideration of state-to-state processes, in contrast, unveils the existence of multiple mechanisms that give rise to a succession of maxima in the differential cross section (DCS). Such mechanisms correlate with different sets of partial waves and display similar collision times when analyzed through the time-dependent DCS.

Graphical abstract: A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results

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Publication details

The article was received on 31 May 2012, accepted on 26 Jul 2012 and first published on 14 Aug 2012


Article type: Paper
DOI: 10.1039/C2CP41825H
Citation: Phys. Chem. Chem. Phys., 2012,14, 13067-13075
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    A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results

    A. N. Panda, D. Herráez-Aguilar, P. G. Jambrina, J. Aldegunde, S. C. Althorpe and F. J. Aoiz, Phys. Chem. Chem. Phys., 2012, 14, 13067
    DOI: 10.1039/C2CP41825H

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