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Issue 37, 2013
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State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

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Abstract

The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

Graphical abstract: State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

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Publication details

The article was received on 02 May 2013, accepted on 17 Jul 2013 and first published on 17 Jul 2013


Article type: Paper
DOI: 10.1039/C3CP51870A
Citation: Phys. Chem. Chem. Phys., 2013,15, 15347-15355
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    State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

    A. Li, H. Guo, Z. Sun, J. Kłos and M. H. Alexander, Phys. Chem. Chem. Phys., 2013, 15, 15347
    DOI: 10.1039/C3CP51870A

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