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Issue 26, 2017
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Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies

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Abstract

The ion–molecule reaction between a water cation and a hydrogen molecule has recently attracted considerable interest due to its importance in astrochemistry. In this work, the intramolecular isotope effect of the H2O+ + HD reaction is investigated using a seven-dimensional initial state-selected time-dependent wave packet approach as well as a full-dimensional quasi-classical trajectory method on a full-dimensional ab initio global potential energy surface. The calculated branching ratios for the formation of H3O+ and H2DO+via H- and D-transfer agree reasonably well with the experimental values. The preference to the formation of the H3O+ product observed using the experiment at low collision energies is reproduced by theoretical calculations and explained by a one-dimensional effective potential model.

Graphical abstract: Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies

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Publication details

The article was received on 03 May 2017, accepted on 06 Jun 2017 and first published on 08 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02889J
Citation: Phys. Chem. Chem. Phys., 2017,19, 17396-17403
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    Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies

    H. Song, A. Li, M. Yang and H. Guo, Phys. Chem. Chem. Phys., 2017, 19, 17396
    DOI: 10.1039/C7CP02889J

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