Time dependent quantum dynamics study of the Ne+H2+(v=–4)→NeH++H proton transfer reaction

Abstract

The Ne + H2+-->NeH+ + H proton transfer reaction was studied using the time dependent real wave packet quantum dynamics method at the helicity decoupling level, considering the H2+ molecular ion in the (v=0-4, j=0) vibrorotational states and a wide collision energy interval. The calculated reaction probabilities and reaction cross sections were in a rather good agreement with reanalyzed previous exact quantum dynamics results, where a much smaller collision energy interval was considered. Also, a quite good agreement with experimental data was found. These results suggested the adequacy of the approach used here to describe this and related systems.

ArH2+ and NeH2+ as global minima in the Ar+/Ne+ + H2 reactions: energetic, spectroscopic, and structural data

“…Bartl et al (2013) recently observed HeH2 + , in addition to "all conceivable combinations of n and x" for HenHx + , in mass spectrometry experiments, indicating that these Ng-H2 + structures are likely stable minima, as well. Gamallo et al (2013) studied the reaction of Ne + H2 + and found that the global minimum on the PES is actually NeH2 + following work on this same surface from Mayneris et al (2008). Several studies have explored the interaction of argon atoms and atomic cations with hydrogen molecules and molecular cations (Bedford & Smith 1990;Tosi et al 1993;Song & Gisalson 2003) where most of these build on the seminal work by Adams et al (1970) where noble gas dimers were reacted with hydrogen molecules.…”

The validities of centrifugal sudden approximations in chemical reaction dynamics

“…The reactions between atom and molecular ion, such as He, Ne, Ar + , have now been extensively studied both experimentally and theoretically . In particular, the Ne + reaction has been paid particular attention over 30 years and most earlier PESs for this reactive system were constricted to the collinear reaction surface .…”

Isotopic effects on the stereodynamics for the reactions

“…Huarte-Larrañaga et al [5,6] determined the energy dependence of the state-to-state and state-to-all integral cross section using the exact close-coupling hyperspherical. Mayneris et al [7] determined the Ne þ H þ 2 = Ne þ HD þ =Ne þ HT þ reaction probabilities and cross sections over a wide range of collision energy intervals using a time-dependent real-wave-packet (RWP) quantum calculation. Mayneris-Perxachs et al [8] conducted time-dependent RWP quantum dynamics at the centrifugal sudden level (CS-RWP method), studying the influence of the vibrational excitation of H þ 2 and D þ 2 on the dynamics at thermal collision energies.…”