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Issue 32, 2016
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Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

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Abstract

To understand the dynamics of H3O+ formation, we report a combined experimental–theoretical study of the rovibrationally state-selected ion–molecule reactions H2O+(X2B1; v1+v2+v3+; NKa+Kc++) + H2 (D2) → H3O+ (H2DO+) + H (D), where (v1+v2+v3+) = (000), (020), and (100) and NKa+Kc++ = 000, 111, and 211. Both quantum dynamics and quasi-classical trajectory calculations were carried out on an accurate full-dimensional ab initio global potential energy surface, which involves nine degrees of freedom. The theoretical results are in good agreement with experimental measurements of the initial state specific integral cross-sections for the formation of H3O+ (H2DO+) and thus provide valuable insights into the surprising rotational enhancement and vibrational inhibition effects in these prototypical ion–molecule reactions that play a key role in the interstellar generation of OH and H2O species.

Graphical abstract: Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

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Publication details

The article was received on 01 Jul 2016, accepted on 21 Jul 2016 and first published on 22 Jul 2016


Article type: Paper
DOI: 10.1039/C6CP04598G
Citation: Phys. Chem. Chem. Phys., 2016,18, 22509-22515
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    Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

    H. Song, A. Li, H. Guo, Y. Xu, B. Xiong, Y. Chang and C. Y. Ng, Phys. Chem. Chem. Phys., 2016, 18, 22509
    DOI: 10.1039/C6CP04598G

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