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Phys Chem Chem Phys. 2014 Apr 14;16(14):6641-8. doi: 10.1039/c3cp55258f. Epub 2014 Feb 28.

Understanding the effect of vibrational excitation in reaction dynamics: the Ne + H2(+)(v = 0-17, j = 1) → NeH(+) + H, Ne + H(+) + H proton transfer and dissociation cross sections.

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  • 1Departament de Química Física i IQTC, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.


The dependence of the cross section (σ) of the Ne + H2(+)→ NeH(+) + H proton transfer reaction on the vibrational excitation of H2(+), v = 0-17 and j = 1, was analyzed in detail at the collision energies (Ecol) of 0.7 and 1.7 eV, using the quasi-classical trajectory (QCT) method and the PHHJ3 and LZHH potential energy surfaces (PESs), taking advantage of the rich experimental data available for this reaction as a function of H2(+)(v). The efficiency of vibrational excitation to promote the reaction was investigated from the analysis of the σ(QCT) vs. v dependence in terms of the average reaction probability, maximum impact parameter, regions of the (late barrier) PES explored, and taking into account the Ne + H2(+)→ Ne + H(+) + H dissociative channel, which plays a dominant role at high enough total energies. Although the earlier PHHJ3 PES performs rather well, the LZHH PES QCT results show a better agreement with the experiment. On the other hand, some artifacts were found in recently reported QCT calculations (unphysical oscillations in σ(QCT) as a function of v), and the present study shows that special care is needed when carrying out QCT calculations involving highly excited vibrational states.

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