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.

Content Provider	Semantic Scholar
Author	Gamallo, Pablo Martínez, Rodrigo Sierra, José Daniel González, Miguel
Copyright Year	2014
Abstract	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.
Starting Page	69
Ending Page	90
Page Count	22
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www.rsc.org/suppdata/cp/c3/c3cp55258f/c3cp55258f1.pdf
PubMed reference number	24577045v1
Alternate Webpage(s)	https://doi.org/10.1039/c3cp55258f
DOI	10.1039/c3cp55258f
Journal	Physical chemistry chemical physics : PCCP
Volume Number	16
Issue Number	14
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article