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Issue 2, 2013
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Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

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Abstract

The low (3.84 kcal mol−1) transition state for the F + H2O → HF + HO reaction on the ground electronic state potential energy surface is pre-staged by a relatively deep (2.67 kcal mol−1) van der Waals well in the entrance channel. Quasi-classical trajectory studies indicated that this pre-reaction van der Waals complex “guides” trajectories towards the “reactant-like” transition state. Such a stereodynamic effect is shown to enhance the reactivity at low collision energies, resulting in a pronounced peak in the excitation function. A similar enhancement effect was also found in quantum dynamic calculations.

Graphical abstract: Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

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Publication details

The article was received on 06 Sep 2012, accepted on 30 Oct 2012 and first published on 31 Oct 2012


Article type: Edge Article
DOI: 10.1039/C2SC21457A
Citation: Chem. Sci., 2013,4, 629-632

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    Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

    J. Li, B. Jiang and H. Guo, Chem. Sci., 2013, 4, 629
    DOI: 10.1039/C2SC21457A

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